Solutions to Exercises

Chapter 1

11 -f3 = f333 + 2V3f33U + 3f3uu = -24.5eV

• 4 (R[A])2

For c and d the arguments are given in [1.37].

1.2 The overall description of the valence band is satisfactory except for the
existence of two flat bands at the top instead of two weakly dispersing bands in
the full calculation. The conduction band is much worse showing little (if any)
resemblence with the more refined treatments. A detailed comparison is given in
[1.38].
1.3 2D sUrface lattice
Unit cell and basis vectors: If a is the lattice parameter
a - a-
(111)face: al = 2(1,1,0) a2 = 2(1,0,1) 1 atom/unit cell
a - a
(lOO)face : al = 2(0,1,1) a2 = 2(0,1,1) 1 atom/unit cell
a -
(110)face : al = a(OOl) a2 = 2(1, 1,0) 2 atoms/unit cell.

Reciprocal lattice
411" - 411" -
(lll)face: aj = 3a (121) a2 = -(112)
3a
211" - a2 = 211" (011)
(l00)face : aj = -(011)
a a
211" ... 211"-
(11O)face : aj = -(001) a2 = -(110).
a a
1.4 Since Ep - Es is large, the s and p bands can be treated separately. To
lowest order one neglects Hu and the s band reduces to its center of gravity E 3 •
On each atom one prepares one pz state perpendicular to the plane of the two
bonds and two Px and Iiy states which are oriented symmetrically with respect to
the two bonding directions. As the angle between Px and py (90°) is close to ()
each of them approximately points towards one nearest neighbor. The molecular
model thus only includes the interaction between the pairs of p orbitals, which
is practically equal to H uu as defined in Fig. 4.5. In this description the pz states

225
remain uncoupled. The molecular levels are then E., Ep - IH.,.,I (0' bonding
states), E p , (Pz states) and Ep + IH.,.,I (0'* anti-bonding states). As there are
6 electrons per atom only the 0'* states are empty, leading to semiconducting
behavior.

sr
1.5 The molecular model of Si02 neglects the interactions between the silicon
hybrids of the same atom and allows one to treat each Si-O-Si unit separately.
In view of their low energies, the s states on oxygen remain uncoupled at their
free atom value. Each Si-O-Si unit is symmetrical and one prepares the oxygen p
states with suitably chosen symmetry: pz perpendicular to the Si-O-Si plane, py
parallel to the Si-Si direction and pz perpendicular to it. Thus pz will couple with
the sum of the two Si sr
hybrids, py with their difference. The covalent coupling
between pz and the sum of sp3 hybrids is equal to [H•., + v'3H.,., sin«(J /2)]/ /2
and between Py and their difference [H"., + v'3H.,., cos«(J /2)1/ /2. The level
ordering, in increasing order is: oxygen s states, strong bonding states (0' y' in-
volving Py), weak bonding states (0' z), non-bonding pz states, weak anti-bonding
states (0';) and strong anti-bonding states (0';).

1.6 - Allowed k values

kL
T +'1(k) =n2"7r (n = 1,2 ... N)
- Density of states n(k) = ~7r (!:..2 + d'1)
dk

- Electron density e(x) = lkF ItfJ(x)1 2 n(k)dk

- For kp ~ Teo

2 k3
e(x) ~ 3 7rZ~ exp(2kox) for x::; 0

L
for 0<
- x ~-
2

- When x increases e(x) tends to its bulk value kp/7r after a few oscillations
(Friedel oscillations) of pseudo period 7r / kp. This perturbation becomes neg-
ligible at a distance equal to a few 1/2kp.
1.7 If a is the interplanar distance,

- for the bulk the energy per atom of each plane can be written

E8 = ft(a) + h(2a) ,

and the stability condition leads to 0 = !i<a) + 2!H2a) requiring that !{(a) and
!2(2a) be of opposite signs [i.e., !{(a) < 0 and !2(2a) > 0].

226
 - At the surface, the energy per atom of the surface plane is Ell = It (L1) +
h(L1 + a) and the derivative of Ell with respect to L1 evaluated at L1 = a
becomes E~ = J{(a) + f~(2a). Taking the bulk stability condition into account
this quantity is necessarily negative so that the surface plane will tend to
relax away from the first subsurface plane.
1.8 The dispersion relation is R(k) = -2/3 cos ka and one can write (L/7r)dk =
n(E)dE where L is the length of the chain. From this one readily obtains the
density of states per atom
1
n(e) = -r===:==::::::::;;:
7rJ4[f2 - E2

Chapter 2

2.1 The total energy, in terms of the interatomic distance R, is

E(R) = 2Eo - f30 exp( -qR) + Va exp( -pR) .

The stability condition is

0= qf30exp(-qRe) - pVaexp(-pRe) ,
where Re is the equilibrium distance. The second-order derivative at equilibrium
is given by d 2E/dR2 = -q2!30exp(-qI4J + p2Vaexp(-pRe) in which one can
express Va in terms of !30 by using the stability condition. This gives d 2E / dR2 =
pq[1- (q/p)]!30exp(-qRe). On the other hand, the cohesive energy Ec = 2Eo-
E(Re) and can be written Ec = [1- (q/p)]!30exp(-qRe), leading to the relation
d 2E/dR2 = pqEc.
The molecular model of silicon, in which the promotion energy Ep - Ell is
neglected, gives exactly the same expression.
2.2 General expressions: If we denote the nearest neighbor tight-binding inter-
action by /3 and take the origin of energies at the atomic level then, if Ii) are the
basis states, we have

III = (iIHli) =0
112 = L l(ilHljW = N/3 2
j

N = 4 (diamond), 6 (sc), 8 (bec), 12 (fcc)

113 = L(iIHlj)(jIHlk)(kIHli) = M(P

j,"

M =0 (sc, diamond, bee) M = 48/33 (fcc)

2.3 al = 0 b1 = 6/32 a2 =0 ~ = 5{32

227
2.4 G(E) = R(E) + iI(E) with
I(E) = ~1r L Ik)(klc5(E - E,,)
"
R(E) = P '" Ik}(kl
L:
E-E"

.
HIlbert transform R(E) = - ;
P J I(E')
E _ E,dE'.

2.5 From the definitions of exercise 2.4 the real part Roo of Goo can be written

J
as
Roo(E) =P n(E') dE'
E-E'
with n(E) given from exercise 1.8. It is easy to show that

o lEI< 21f91
1
E > 21f91
Roo(E) = JEfl- 4f92
1
E < -21f91.

sr
2.6 The two steps correspond to (i) decoupling the
the three other
sr
dangling bond 10} from
hybrids Ii'} in each back-bond; (ii) the repeated application
of Dyson's equation giving
1
Goo = 3.12
E-----~
E - 2.1- f92gii
After these two steps each Ii} is the sp3 dangling bond of a new trivalent atom
which means that gii = Goo. This leads to a quadratic equation for Goo. Details
of its solution are given in [2.34].

Chapter 3
3.1 The number of d states per atom is 5. If we simulate the corresponding
density of states n(E) by a Gaussian normalized to 5 we get

n(E) = ~exp [_ (E; JlI)2] .

?rJl2 Jl2
Taking JlI =0 we easily get the equivalent of (3.3)
Et,. = -10 ~ 2 (Ef:)
-exp
2?r
--
2Jl2
,

228
while Nd takes the integral fonn

Nd = ~ jEF exp
7r 1'2 - 00
(_2E2)
1'2
dE .
It is thus only possible to relate Eba to Nd via Ep and this in a numerical way.
However, it is easy to show that the curve Et,.(Nd) is fairly close to the analytic
fonn (3.3).
3.2 Application of (3.35) directly gives

6NiO = lOep (_1_ _ _1_)

vTIP ~ v'Zb '
10 1
X = vTIP ..fZi .

Writing 6Ni =6NiO - XUi and Ui =U6Ni one readily finds

U. = U6NiO
I 1 + xU .

The limit xU > 1 leads to the approximate result Ui ~ 6NiO/X, which corre-
sponds to directly imposing 6Ni ~ 0, ie. the criterion of local charge neutrality
leading to (3.36). The relative elTOr made in Ui is
6Ui 1
Ui = 1 +XU .

3.3 The shift in core level 6ec(nc - 1/2) due to a change 6Ni in electron
population on atom i can be written

where Uev is the average Coulomb repulsion between core and valence electrons.
This can be rewritten as
Uev
6ec =-U Ui .

Calculation of the ratio Ucv/U shows that it is of order 1.1 (see Ref. [3.22]) so
that a fair order of magnitude is given by 6ec '" Ui which leads to (3.43).
3.4 Stoner condition: The first relation relates U to LlN and is U = J LlN.
The second results from the calculation of the LlN(U) due to a given applied
perturbation U. It is linear for small U with slope -x (where X is the suscepti-
bility) but must saturate at large U. The solution can be obtained graphically by
plotting the two curves LlN versus -U. It is easy to show that a solution (i.e.
an intersection) only exists if X> 1/ J, which is Stoner condition.

229
Chapter 4
4.1 One can solve the matrix (4.8) exactly by building symmetric and anti-
symmetric combinations of the atomic states, i.e. SA ± SB / Vi, (f A ± (f B / Vi,
11"A ± 11"B / Vi, 1I"A ± 11"8/ Vi, For the 11" states, the solutions

have two-fold degeneracy. The s, (f 4 x 4 block reduces into two 2 x 2 subblocks

whose solutions are

Numerical values of these levels with Harrison's parameters can be found in

[4.29], as can a comparison with more sophisticated calculations.
4.2 The dispersion curve of the pz band of graphite is like the one which would
be obtained for an s band on the same lattice. With two atoms per unit cell one
obtains two bands given by
3
Ez(k) = Ep ± Hn L eikolij ,
i=1

where the 6 i are vectors joining one atom to its three neighbors.
For the other bands the simplest approach is to use a method such as that
developed in Sect. 1.1.3 reducing the problem ,to the one of a .. s" band. One
writes the wave function as

"p =L aij~ij ,
where ~ ij is the sp2 orbital pointing from atom i towards atom j. One can write

(E - E)aij = Ll L aij' + fJaji

j' :j: j

where E is the sp2 atomic energy. It is interesting to write Si = E j aij and to

rewrite the above equation as

(E - E + Ll)aij = LlSi + /3aji .

Writing the same equation for aji and inserting aji into the above equation one
gets

230
Summing this over j gives

[( E - E- ~ y-~A2 - p'] S; = PA ~ Sj .
This is identical to the problem of an s band on the same lattice allowing one to
write
E = E + ..1 ± . /~..12 + (32 + (3..115
2 V4
with
3
e = ± ~eik.6; .
1=1

These are the broad bands. However, there still remain other solutions with all
51 =0 but a l j"
0 given by
E=E-..1±(3
which is the equation of flat bands representing one extreme of the broad bands.
4.3 According to expression (4.14) the self-energy of a dangling bond In) is

~(E) = ~ IH nal 2
L..J
n
L..JE-E
a a

and the effective interaction between In} and In'} is

If one approximates the states In:} by the bonding and anti-bonding states one
gets
~(E) = ~ l{nIHIB}12 + ~ l(n1HIA}12
L..J L..J E-(3 L..J E+(3
n B A
H* = ~ {nIHIB}{BIHln'} + ~ {nIHIA}{AIHln'}
nn' L..J
B
E - (3 L..J E + (3
A

where B and A denote the bonding and anti-bonding states. Both quantities can
be evaluated in detail in a nearest neighbor tight-binding approximation. The
main result is that the effective interaction between nearest neighbor dangling
bonds at the Si(111) surface becomes positive as discussed in [4.7].
4.4 With nearest neighbor effective interactions (3*, the system of dangling
bonds at the Si(l11) surface becomes equivalent to a two-dimensional s band.
The resulting dispersion relation is
E(k) =L +2(3* [cos k . at + cos k . a2 + cos k . (at - a2)] ,
where at and a2 are the two basis vectors of exercise 1.3.

231
4.5 As shown in [4.30], classical image theory states that, in the case of an
interface between two materials 1 and 2, of dielectric constants el and e2, the
potential produced by a charge e at a distance r in material 1 is given by

4>1 (e e')
= -el1 -r +-
r'
where e' is the image charge e' =(el - e2)/(el + e2)e. Near the interface r =r'
and this potential becomes
2 e
4>1 = - - -
el +e2 r
showing that the effective dielectric constant is e = (el + e2)/2.
4.6 In the molecular model of silicon there are four electrons per atom. Ap-
plying the considerations of exercise 2.1 one can write the cohesive energy per
atom as

Ec = (1-!) Poe-liRe.
The creation of the neutral vacancy requires the breaking of four covalent bonds
which costs an energy equal to Ec. However one regains an energy Ec by placing
the ejected atom on the surface. In the absence of atomic relaxation the fonnation
energy of the vacancy is thus given by

EFv=Ec.
As Ec '" 4.5 e V for silicon one thus predicts the same value for EFV which is
precisely the result of local density calculations.
The same reasoning applied to the breaking of one covalent bond (i.e. the
creation of two dangling bonds) leads us to a cost in energy equal to Ec/2 '"
2.25 eV, i.e. about 1.1 e V per dangling bond.

ization effects will reduce the sr

4.7 Assuming that the major contribution to U is the sr
contribution, delocal-
atomic value by a multiplicative factor equal
to (0.7)2, i.e. '" 0.5. Furthennore, the addition of one electron to the dangling
bond will lead to screening, mainly via the polarization of the back-bonds. In
view of the short-range nature of the screening in these materials this will reduce
the excess charge from -e to -e/e practically within the trivalent atom. In other
words, this will reduce U by an extra factor of e. Starting from an atomic value
of 10eV this leads to U '" 0.5eV. Such a reasoning is only valid for a dangling
bond in the bulk material.
4.8 The perfect crystal is simulated by a central atom coupled to four sr
s
hybrids. This leads to an 8 x 8 matrix which can be factorized by symmetry.
The state of the central atom couples to the symmetric combination of the
hybrids, the pz, P" pz to other combinations. This leads to four 2 x 2 matrices,
sr
three of which are identical. The levels are

232
 Ep +E,ps
2 ± ( Ep - 2E,ps)2 + ( Htu + v3Htyty
J;;)2 ( threefold )
degenerate .

One fills the levels with 8 electrons. Summing their energies one gets the band
structure energy versus the interatomic distance R if all Hcrp are assumed to
vary as exp( -qR). Adding four repulsive potentials that vary as exp( -pR), one
can write the total energy and demand that it be minimum for R = Re.
To simulate the trivalent atom one simply removes an sp3 hybrid and performs
a similar calculation, again using symmetry and repUlsive potentials deduced as
above. It is then possible to take the derivatives of the total energy with respect
to an axial displacement of the trivalent atom. This allows one to obtain Fo and
Ft numerically.

Chapter 5
5.1 The electron density n of a free electron gas in a potential V = 0 can be
expressed in terms of its Fermi energy EF by

__1_ (2mEF)3/2
n - 371'2 r,.2

In the Thomas-Fermi approximation this becomes

nCr)
1{2
= 371'2 r,.": [EF - VCr)]
}3/2
Linearizing this with respect to V gives the change in electron density
mkF
c5n(r) =- r,.271'2 VCr) .

This potential V comprises a bare part Vi, plus a self-consistent part c5V(r)
induced by c5n(r). Using Poisson's equation and taking Fourier transforms one
has
mkp 471'e2
c5n(q) = - r,.271' V(q) , c5V(q) = - 2 c5n(q).
q
Writing V(q) = Vi,(q)/c(q), one readily obtains
).2 4e2mkp
c(q) = 1 + 2' ).2 = r,.2
q 71'

5.2 Denoting the sp3 energies of atoms i and j by Ei and Ej. with f3 as the
covalent coupling between two sr
hybrids, the electron population Ni on atom

233
i is

where j labels nearest neighbors. Expanding this to first order in 6Ei and 6E;
and denoting the unperturbed value of (E; - Ei)j2 by 60 one finds

(32 ~ 6Ej - 6Ei

6Ni = (6~ + (32)3/2 ~ 2
J

directly giving the susceptibilities of (5.13).

5.3 One writes
e2 211" i Rmax e2RdR
f;;r JR; + d 2
n
S=~ +-
s Rmin VR2 + d 2 '

where s is the surface area per atom in the plane. The radius Rmm is determined
in such a way that

1I"~=ns
while Rmax is taken to remain finite to avoid electrostatic divergences. Performing
the integral leads to

S -- ~ e2 2 (D + d2
fF0S"
JR;
L....; 211"e
+- - .. t.max - - .
;=1 + d2 s 11" •

For a (111) plane with d =0, one has S = a2 J3j2 where a is the nearest neighbor
separation in the plane. With no discrete corrections one gets

S-
211"e2
-s-Rmax = --;
e2
2yP;;;; e2
J3 = -3.81-;
whereas with the first shell of neighbors (6 at distance a) one obtains

211"e2
S - -Rmax
s
= -e
a
2 (1§411")
6- 2 -
J3 = -4.08-
e2
a

showing that the two estimates are fairly close.

234
5.4 Core level shifts

GaP GaAs GaSb loP JnAs InSb ZnS ZnSe ZnTe AlSb CdTe
f 0.61 056 051 0.65 0.60 057 0.79 0.82 0.74 0.65 0.82
.:iEA =-.:iEc
leV] 0.3 0.35 0.39 0.28 0.32 0.34 0.17 0.14 0.21 0.28 0.14

5.s For a (111) face the reasoning of Sect 5.3.1 leads to

L1V = 41req R L
R+R'
s
where L is the total thickness, q the net charge per atom, 8 the surface area per
atom. If d is the interatomic distance one obtains

L1V = 41req d/3 L = 1r../3 e ~

(4/../3)d 2 4d/3 4 q d2 •

With q =0.2e, L = l/-Lm and d =2.35 A, this yields L1V =8.1 x 1()3 eV.
Chapter 6
6.1 To calculate the donor levels one must use (6.13) with the help of the self-
consistency condition (6.11). The results deduced from the numerical values of
Table 6.1 must correspond to Fig. 6.6
The slope 0.2 of the straight line corresponds to surface screening with an effec-
tive dielectric constant of 5, which is quite reasonable.
6.2 From exercise 5.3 one can write directly

S =L
i<iM
(-1- 1)
Rj ·!R2:+4dt2 _1 ~
41rNd'
+ --:--;==---;===
./1 n
V J 2d' Y--;y;j + V + 41rNdt2
where n is the number of atoms considered explicitly. The different levels of
approximations are thus:
- no discrete sum for which one recovers (6.24)
- first shell of neighbors for which one gets the formula above with n =4 and
the discrete contribution given by

4(1~ - Va 1)
+4d 2 t2

where a is the square lattice parameter (note that s =a2 ).

6.3 The free holes are repelled by the positive surface charge density. This
leaves negatively charged ionized acceptors in the vicinity of the surface. The
simplest way to account for this is to use the "depletion approximation" which
assumes that ionized acceptors exist in a region of thickness X where the charge

235
density if thus u = -eNA. Integrating Poisson's equation between the surface
(x = 0) and the point (x = X) where the electric field is zero leads to equation
(6.15).
The depletion approximation is valid when X is much larger than the typical
screening length LD (Debye length) of the material. This can be understood easily
by noticing that a macroscopic perturbative potential V(,.) induces a change
in hole concentration NA[exp(-VlkT) - 1] according to Boltzmann statistics.
Linearizing this leads to a charge density -(eNAlkT)V which, when introduced
into Poisson's equation, gives a Debye screening length L02 = e2 NA/ekT. From
(6.15) the condition XILD ~ 1 is thus equivalent to LlVlkT ~ 1.
6.4 The monolayer problem corresponds to a half filled electronic system. With
symmetrical coupling of the "s" band with the anion and cation dangling bonds,
symmetry allows one to state that local neutrality is obtained for e8 lying midway
between eGa and eAs. Taking ell = 0 one can write eAs = -6 and eGa = +6. The
eigenstates, for a given k wavevector, will be solutions of
e V PI 0
V e+6 0 0
=0
PI 0 e V
0 0 V e-6
with I(k) = 2(cos k1:a + cos kya), giving

Chapter 7
7.1 Equation (7.9) becomes
6V 2
EF-Ed= S2+WZ'
This is negligible if V and 6 are weak compared to W. From Chap. 6 we know
that V '" 0.5 e V; free-electron theory leads to a value of W of several eV and,
as given in Table 6.1 26 '" 0.7 eV. Taking W = 2 eV this yields EF - Ed ~
-0.02eV.
7.2 Using the relation tan-I x + tan-I y =tan-I (x + Y/l - xy), one can easily
show that, if the functions R and I are the same for the anion and the cation,
one obtains (7.1 0).
7.3 Using the fact that goo = liE - Ed +i'l] and gu = liE - ek +i'l] one can
show that (7.6) reads

6N(E) = _.!.Im
11"
{In (1 _E - Ed1+ L E -IVoklek + i'l]
i'l] k
2
)}

which can easily be transformed into (7.7). We can factor liE - Ed +i'l] in this

236
expression and then take the derivative d8N(E)/dE which gives the change in
density of states 8n(E) in the fonn

8n(E)
1
= --7r 1m { 1 -R'-iI'
E E
- d-
R ·I -
- 1
E
I}
r;r..
+
- LId 1"1 •

The second tenn corresponds to -8(E - Ed), i.e. to the removal of the atomic
state at Ed and to its replacement by the first term. If Vcik is small, this first term
is important in the vicinity of Ed. It can thus be rewritten approximately as
1 I(Ed)[1 - R'(Ed)] - I'(Ed)[E - Ed - R(Ed)]
7r [E - Ed - R(Ed)]2 + P(Ed)
which represents a Lorentzien curve.
7.4 The dipole layer is given by
d
L1V = 47re2 q-
s
where d is the distance between the two planes and s the surface area per atom
within the plane. In tenns of the nearest neighbor separation we find:
R 4 2
(111) face: d = "3 s=-~ L1V=~~
V3 V3R
(110) face : d = If R
8R2
s = 3J2 L1V = 7r\/'3 n
qe2

R
(100) face: d = V3 8R2 "V = 7rv3 qe2
s=3 L1 2 R·
For q =1, one obtains L1V(111) = 11.4eV, L1V(llO) =34.2eV and L1V(I00) =
17.1eV.
7.5 From (7.23) and (7.24) one can show that

80 + U (3 + nE + nA - ndO)
c=
v
2 U 2 .
1 + 2.1 (3 - nA)

For very large U this simplifies to

nA
3+nE+- -ndO
8",.1 2
3 -nA
which, in (7.24), exactly corresponds to nd = 0, i.e. to charge neutrality on the
impurity atom.
7.6 We have seen in exercise 4.7 that for the bulk dangling bond, U takes
the atomic value", lOeV, multiplied by the delocalization factor (0.7)2 and
divided by the bulk dielectric constant c = 10. This gives (Udbh,ulk '" 0.5 eV.

237
Exactly the same reasoning applies to the Si-Si02 interface replacing e by its
appropriate interface value. From exercise 4.5 this is equal to e + 1/2 ~ 5 so that
(Udb)surface "V 1 eV.

Chapter 8
8.1 In this case it is not necessary to specify the coordinate a which is along the
chain. Dropping this index we get for the force constant matrix elements
Aii = 2k Ai,i±l = -k .
The problem is strictly analogous to a tight-binding electronic band structure
calculation. One thus gets
Mw 2 = k(2 - 2 cos ka) ,

8.2 Consider a surface wave propagating along x and decaying exponentially

along z (with z < 0). From the basic equation (fPu/&t 2 ) - ~u = 0, one imme-
diately obtains

with
K=Jk 2 -w2 /c2.

There are two possible waves of this kind: a longitudinal wave u/ and a transverse
wave Ut. The general solution is the sum of. these two. As shown in [8.14]
the boundary conditions are such that U has only two components U z and U z ,
corresponding to four unknown amplitudes Utz, Utz, u/ z , Uiz. The two general
conditions div Ut = 0 and curl U/ = 0 give two relations. The other two conditions
oU z + oU z =0
oz ox
cf. oU z + (cf. _ 2~) oU z =0
/ OZ / t ox
complete these to fonn a system of homogeneous equations which has a solution
only if (8.63) is satisfied.
8.3 The simplest approach is to consider two types of defonnation since there
are two parameters to detennine. The first type is a unifonn compression along
[100] such that d i ,i+l = -u (R is the interatomic distance). From (8.64) the bulk
energy per atom becomes

238
The same energy can be evaluated in the valence force field model and turns out
to be
8E = (tkr +4kg) U2 •

The second deformation consists in displacing one plane over another by an

amount u. This gives, per atom of each displaced plane,

SE' = ([3 - 2,)u2

or, in terms of kr and kg,
8E' = (jkr + ~ kg) u 2 •
Identification of SE and 8E' directly gives

[3 = jkr + 'f kg, , = jkg .

From the numerical values of kr and kg given in Chap. 4 the ratio 2,/[3 will be
small and the long range relaxation will be severely damped.
8.4 The results are given in Sect. 8.3.2. To calculate the contribution in kg, the
~t method is to use the following expression for d8 jik the change in bond angle
jik
Rd(Jook = _2
J 1 3 o0) + UOk (n oo + !nok)]
v'8 [Uo 0(n ok + !n IJ 1 3 I] 1 I] 1

where Uij = Uj - Ui (u displacement vector) and nij is the unit vector of the
direction i --+ j.
8.S The Fermi golden rule gives the probability w(hv) for transitions at fre-
quency v:

w(hv) = LPnl(tPdnltPf)121(nln')128(hv - hvo - (n' - n)liw)

n

n
where hvo is the electronic threshold and I(tPi I ItP f) 12 is the electronic optical
matrix element Since En Pn = 1, the moments of the normalized curve are:

Ilk = LPn(nln') (n'ln)[hvo + (n' - n)Iiw)k .

n

Writing the vibrational Hamiltonian in the ground state as H = TN + 1/2kQ2 and

in the excited state as H' = TN + 1/2k(Q - Qe)2 where TN is the nuclear kinetic
energy and Qe the equilibrium position in the excited state, we get

Ilk = LPn(nl [H' -

n
(n + n
Iiw] kin) .

For k = 1,2 one can replace (n + 1/2)1iw by H in this expression and H' - H
can be expressed as in (8.80) taking into account the fact that -kQcQ = -FQ.
This directly leads to (8.81) and (8.83).

239
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Chapter 2

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Chapter 3

3.1 J. Friedel: In The Physics 0/ Metals, ed. by J.M Ziman (Cambridge University, Cambridge
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3.7 B. Legrand: Private communication
3.8 The first unambiguous measurements were reported by Than Minh Duc, C. Guillot, Y. Las-
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243
3.27 For a more detailed discussion see O. Allan: In Progress in Swface Science, to be published;
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Chapter 4

4.1 W.A. Harrison: In Electronic Structure and the Properties of Solids, The Physics of the Chem-
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4.2 C.A. Coulson: In Valence (Oxford University Press, Oxford 1961)
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4.4 C. Priester, O. Allan, J. Conard: Phys. Rev. B 26, 4680 (1982)
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4.6 K. Hirabayashi: J. Phys. Soc. Japan 27, 1475 (1969)
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4.17 P.N. Keating: Phys. Rev. 145, 637 (1966)
4.18 W.A. Harrison: Surf. Sci. 55, 1 (1976)
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244
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5.1 SL. Adler: Phys. Rev. 126, 413 (1962)

5.2 N. Wiser: Phys. Rev. 129, 62 (1963)
5.3 M. Lannoo: J. de Phys. 38, 473 (1977)
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5.9 J.B. Mann: In Atomic Structure Calculations I (distributed by Oearinghouse for Technical
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5.30 Guo-Xin Quian, RM. Martin, DJ. Chadi: Phys. Rev. B 37, 1303 (1988)
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5.48 K. Haneman: Phys. Rev. 121, 1093 (1961)
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5.65 K.C. Pandey: Phys. Rev. Lett. 47, 1913 (1981)
5.66 J.R. Arthur: Surf. Sci. 43, 449 (1974)
5.67 P.Friedel, P.K. Larsen, S. Gourrier, J.P. Cabanie, W. Gerits: J. Vac. Sci. Techno!. 8 2, 675
(1984)
5.68 T. Carette, M. Lannoo, G. Allan, P. Friedel: Surf. Sci. 164, 260 (1985)
5.69 G.X. Qian, R.M. Martin, DJ. Chadi: Phys. Rev. 8 37, 1303 (1988)
5.70 DJ. Chadi: J. Vac. Sci. Technol. A S, 834 (1987)

Chapter 6
6.1 K. Stiles, D. Mao, S.F. Horng, A. Kahn, J. McKinley, D.G. Kilday, G. Margaritondo: in
Metallization and Metal Semiconductor Interfaces, NATO ASI Series, ed. by I.P. 8atra, Plenum
Press (1989)
6.2 W.E. Spicer, R. Cao, K. Miyano, C. McCants, T.T. Chiang, CJ. Spindt, N. Newman, T.
Kendelewicz, I. Lindau: Ibidem
6.3 W.E. Spicer, P.W. Chye, P.R. Skeath, C.Y. Su, I. Lindau: 1 Vac. Sci. Technol. 16, 1427
(1979): 17, UH9 (1980)
6.4 K. Stiles, A. Kahn, D.G. Kilday, G. Margaritondo: J. Vac. Sci. Techno!. 8 S, 987 (1987)
6.5 K. Stiles, S.F. Horng, A. Kahn, 1 McKinley, D.G. Kilday, G. Margaritondo: 1 Vac. Sci.
Techno!. A 6, 1462 (1988) and 86 (1988), in press
6.6 R. Cao, K. Miyano, T. Kendelewicz, KK. Chin, I. Lindau, W.E. Spicer: J. Vac. Sci. Technol.
8 5, 998 (1987)
6.7 K. Stiles, A. Kahn: Phys. Rev. Lett. 60, 440 (1988)
6.8 R. Cao, K. Miyano, T. Kendelewicz, I. Lindau, W.E. Spicer: J. Vac. Sci. A 6,1571 (1988)

246
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6.10 T. Kendelewicz, P. Soukiassian, M.H. Bacshi, Z. Hurych, 1. Lindau, W.E. Spicer: Phys. Rev.
B 38, 7568 (1988); J. Vac. Sci. Technol. B 6, 1331 (1988)
6.11 O. Picoli, A. Chomette, M. Lannoo: Phys. Rev. B 30, 7138 (1984)
6.12 D.M. Newns: J. Chern. Phys. SO, 4572 (1969)
6.13 For a proof in LDA see J.F. Janak: Phys. Rev. B 18. 7165 (1978)
6.14 E.Oernenti, DL. Raimondi, W.P. Reinhardt: J. Chern. Phys. 17, 1300 (1967)
6.15 I. Lefebvre, M. Lannoo, G. Allan, A. Ibanez, J. Fourcade, J.C. Jumas, E. Beaurepaire: Phys.
Rev. Lett. 59, 2471 (1987); I. Lefebvre, M. Lannoo, G. Allan, L. Maninage: Phys. Rev. B 38,
8593 (1988)
6.16 W.A. Harrison: Phys. Rev. B 24, 5835 (1981)
6.17 DN. Talwar, C.S. T'mg: Phys. Rev. B 25, 2660 (1982)
6.18 W.A. Harrison: Phys. Rev. B 31, 2121 (1985)
6.19 J.B. Mann: In Atomic Structure Calculations I (Clearing House for Technical Information,
Springfield, VA 1967)
6.20 A. Zur, McGill, DL. Smith: Phys. Rev. B 28, 2060 (1983)
6.21 I. Lefebvre, M. Lannoo, G. Allan: Europhysics Letters 10, 359 (1989)
6.22 J.E. Klepeis, W.A. Harrison: J. Vac. Sci. Technol. B 7, 964 (1989)
6.23 M.S. Hybensen, S.G. Louie: Phys. Rev. B 38, 4033 (1988)
6.24 O. Madelung: Introduction to Solid State Theory, Springer Ser. Solid-State Sci. Vol.2 (Springer,
Berlin, Heidelberg 1978)

Chapter 7
7.1 W. Schottky: Naturwissenschaften 26, 843 (1938); Z. Phys. 113, 367 (1939)
7.2 S. Kurtin, T.C. McGill, C.A. Mead: Phys. Rev. Lett. 22, 1433 (1969)
7.3 M. Schluter: In Festkiirperprobleme Vo1.18. Advances in Solid State Physics, (Vieweg, Braun-
schweig, 1978) p.155
7.4 J. Bardeen: Phys. Rev. 71, 717 (1947)
7.5 V. Heine: Phys. Rev. 138, A 1689 (1965)
7.6 W.E. Spicer, I. Lindau, P. Skeath, C.Y. Yu: 1. Vat:. Sci. Technol. 17, 1019 (1980)
7.7 W.E. Spicer, T. Kendelewicz, N. Newman, KK. Chin, 1. Lindau: Surf. Sci. 168, 240 (1986)
7.8 C. Tejedor, F. Flores, E. Louis: J. Phys. C 10, 2163 (1977)
7.9 J. Tersoff: Phys. Rev. Lett. 52, 465 (1984); Phys. Rev. B 30, 4874 (1984); J. Vac. Sci. Technol.
B 3 (4), 1157 (1985)
7.10 J. Tersoff: In Heterojunction Band DiscontilUlities, Physics and Device Applications, ed. by F;
Capasso, G. Margaritondo (Nonh Holland, Amsterdam 1987)
7.11 EJ. Mele, J.D. Joannopoulos: Phys. Rev. B 17, 1528 (1978)
7.12 I. Lefebvre, M. Lannoo, C. Priester, G. Allan, C. Delerue: Phys. Rev. B 36, 1336 (1987)
7.13 G. Allan: In Handbook of Surfaces and Interfaces, ed. by L. Dobrzynski (Garland STPM, 368
1978)
7.14 P. Vogl. H.P. Hjalmarson, JD. Dow: J. Phys. Chern. Sol. 44, 365 (1983)
7.15 DN. Talwar, C.S. Ting: Phys. Rev. B 25, 2660 (1982)
7.16 O.F. Sankey, R.E. Allen, S.F. Ren, JD. Dow: J. Vae. Sci. Technol. B 3, 1182 (1985)
7.17 A. Zur, T.C. McGill, D.L. Smith: Phys. Rev. B 28, 2060 (1983)
7.18 F. Flores, C. Tejedor: J. Phys. C. Sol. State Phys. 20, 145 (1987)
7.19 S.G. Louie, J.R. Chelikowsky, ML. Cohen: Phys. Rev. B 15,2154 (1977)
7.20 R.H. Williams: Proc. of 17th Int. Conf. Phys. Semicond. ed. by J.D. Chadi, W.A. Harrison
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7.21 LJ. Brillson: In Handbook of Synchrotron Radiation VoW, ed. by G.V. Marr (Nonh Holland,
Amsterdam 1985)
7.22 D.R. Hamann: Phys. Rev. Lett. 60, 313 (1988)
7.23 G.P. Das, P. Blochl, N.E. Christensen, O.K. Andersen: in Metallization and Metal-Semiconductor
Interfaces, NATO ASI Series, ed. by I.P. Batra, Plenum Press (1988)

247
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7.25 W.A. Harrison: I. Vac. Sci. Technol. 14, 1016 (1977)
7.26 R. Martin. C. van de Walle: I. Vac. Sci. Technol. B 3, 1256 (1985) and B 4, 1055 (1986);
Phys. Rev. B 34, 5621 (1986) and B 35, 8154 (1987)
7.27 N. Christensen: Phys. Rev. B 37,4528 (1988)
7.28 A. Munoz, I.C. Duran, F. Flores: Phys. Rev. B 35, 7121 (1987)
7.29 B. Haussy, C. Priester, G. Allan, M. Lannoo: 18th IntI Conference on the Physics of Semi-
conductors, Stockholm, 1986 (World Scientific, Singapore 1987)
7.30 C. Priester, G. Allan, M. Lannoo: J. Vac. Sci. Technol. B 6, 1290 (1988)
7.31 N. Christensen, M. Cardona: Phys. Rev. B 35,6182, (1987)
7.32 S.B. Zhang, O. Tomanek, S. Louie, ML. Cohen, M.S. Hybertsen: Solid State Commun. 66,
585 (1988)
7.33 C. Priester, G. Allan, M. Lannoo: Phys. Rev. B, to be published
7.34 F.H. Pollack, M. Cardona: Phys. Rev. 172, 816 (1968)
7.35 C. Priester, G. Allan, M. Lannoo: Phys. Rev. B 37, 8519 (1987); Phys. Rev. B 38, 13451
(1988)
7.36 S.P. Kowalczyk, WJ. Schaffer, E.A. Kraut, R.W. Grant: J. Vac. Sci. Technol. 20, 705 (1982)
7.37 J. Menendez, A. Pinczuck, OJ. Werder, S.K. Sputz, R.C. Miller, OL. Sivco, A.Y. Cho: Phys.
Rev. B 36, 8165 (1987)
7.38 I.Y. Marzin, MN. Charasse, B. Sennage: Phys. Rev. B 31,8298 (1985)
7.39 J.Y. Marzin: Thesis, Paris (1987) p.198, unpublished
7.40 T.P. Pearsall, J. Bevk, L.C. Feldman, J.M. Bonar, J.P. Mannaerts, A. Ounnazd: Phys. Rev.
Leu. 58, 729 (1987)
7.41 J. Bevk, A. Ounnazd, L.C. Feldman, T.P. Pearsall, I.M. Bonar, B.A. Davidson, J.P. Mannaerts;
Appl. Phys. Lett. 50, 760 (1987)
7.42 L. Brey, C. Tejedor: Phys. Rev. Lett. 59, 1022 (1987)
7.43 S. Froyen, D.M. Wood, A. Zunger: Phys. Rev. B 36, 4547 (1987); 37, 6893 (1988)
7.44 M.S. Hybertsen, M. Schluter: Phys. Rev. B 36, 9683 (1987)
7.45 S. Satpathy, R.M. Martin, C.G. van de Walle: Phys. Rev. B 38, 13237 (1988)
7.46 L. Morrison, M. Jaros, K.B. Wong: Phys. Rev. B 35,9693 (1987)
7.47 M.S. Hybertsen, M. Schluter, R. People, S.A. Jackson, D.V. Lang T.P. Pearsall, I.C. Bean,
I.M. Vandenberg, J. Bevlc Phys. Rev. B 37, 10195 (1988)
7.48 P. Friedel, M.S. Hybertsen, M. Schluter: Phys. Rev. B 39,7974 (1989)
7.49 P. Friedel, M.S. Hybertsen, M. Schliiter: To be published
7.50 R. Zachai, E. Friess, G. Abstreiter, E. Kasper, H. Kibbel: Proc. 19th ICPS, ed. by W. Zawadski
(polish Academy of Sciences, Warsaw, 1988)
7.51 T.P. Pearsall, J.C. Bean, R.H. Hull, J.M Bonar: Proc. of the Euro-MRS, Strasbourg, France
(1989)
7.52 E.A. Montie, G.F.A. van de Walle, OJ. Gravesteijn, A.A. van Gorkum, C.W.T. Bulle-
Lieuwma: Appl. Phys. Lett., to be published
7.53 J.M Langer, H. Heinrich: Phys. Rev. Lett. 55, 1414, (1985) and Physica B 134,444(1985)
7.54 A. Zunger: Ann. Rev. Mater. Sci. IS, 411 (1985); Solid State Physics 39, 275 (1986)
7.55 J. Tersoff, W.A. Harrison: Phys. Rev. Lett. 58, 2367 (1987); J. Vac. Sci. Technol. B 5, 1221
(1987)
7.56 G. Picoli, A. Chomette. M. Lannoo: Phys. Rev. B 30,7138 (1984)
7.57 L.A. Ledebo, BK. Ridley: J. Phys. CIS, L 961 (1982)
7.58 MJ. Caldas, A. Fazzio, A. Zunger: Appl. Phys. Lett. 45, 671 (1984); A. Zunger: Phys. Rev.
Lett. 54, 849 (1985)
7.59 J.M. Langer, C. Delerue, M. Lannoo, H. Heinrich: Phys. Rev. B 38, 7723 (1988)
7.60 H. Heinrich, J.M. Langer: In FestkOrperprobleme, Vol.26, ed. by P. Grosse (Vieweg, Braun-
schweig, 1986) p.251; H. Heinrich: In Lecture Notes in Physics (Springer, Berlin, Heidelberg
1989)
7.61 D.W. Niles, G. Margaritondo: Phys. Rev. B 34,2923 (1986)
7.62 C. Tejedor, F. Flores: J. Phys. C 11, L19 (1978); F. Flores, C. Tejedor: ibid. 12, 731 (1979)

248
7.63 C. Delerue, O. Allan, M. Lannoo: Mat. Sci. Forum, 10-12,37 (1986); Z. Liro, C. Delerue,
M. Lannoo: Phys. Rev. B 36, 17 (1987); C. Delerue, M. Lannoo, G. Allan: Phys. Rev. B 39,
1669 (1989)
7.64 W.A. Harrison: In Electronic Structure and the Properties olSolids (Freeman, New York 1980)
7.65 RD.M. Haldane, P.W. Anderson: Phys. Rev. B 13,2553 (1976)
7.66 F. Herman, S. Skillman: In Atomic Structure Calculations (Prentice Hall, New York 1963)
7.67 O.L. Krivanek, T.T. Scheng, D.C. Tsui: Appl. Phys. Lett. 32, 439 (1978)
7.68 G. Hollinger, FJ. Himpsel: Appl. Phys. Lett. 44, 93 (1984)
7.69 FJ. Grunthaner, PJ. Grunthaner, R.P. Vasquez, B.F. Lewis, J. Maserjian. A. Madhukar: Phys.
Rev. Lett. 43, 1683 (1979)
7.70 G. Hollinger, Y. Jugnet, Tran Minh Duc: Solid State Commun. 22, 277 (1977)
7.71 G. Hollinger, E. Bergignat, H. Chennette, F. Himpsel, D. Lohez, M. Lannoo, M. Bensoussan:
Philos. Mag. 55, 735 (1987)
7.72 C.A. Coulson: In Valence (Oxford University Press, Oxford 1961)
7.73 S.T. Pantelides, W.A. Harrison: Phys. Rev. B 13, 2£>67 (1976)
7.74 T.H. di Stefano, D.E. Eastman: Phys. Rev. Lett. 29. 1088 (1972)
7.75 H. Ibach, J.E. Rowe: Phys. Rev. B 10,710 (1974)
7.76 J.R. Chelikowsky, M. Schluter: Phys. Rev. B 15,4020 (1977)
7.77 E.P. O'Reilly, J. Robertson: Phys. Rev. B 27, 3780 (1983)
7.78 M. Lannoo, G. Allan: Sol. State Comm. 28, 733 (1978)
7.79 E. Martinez, F. Yndurain: Phys. Rev. B 24, 5718 (1981)
7.80 K. Hubner, A. Stem, ED. Klinkenberg: Phys. Stat. Sol. 136, 211 (1986)
7.81 Y.P. Li. W.Y. Ching: Phys. Rev. B 31, 2172 (1985)
7.82 M. Bensoussan, M. Lannoo: J. Phys. Paris 40, 749 (1979)
7.83 O. Hollinger, SJ. Sferco, M. Lannoo: Phys. Rev. B 37, 7149 (1988)
7.84 M. Lannoo: J. Phys. 40, 461 (1979)
7.85 E.H. Poindexter, PJ. Caplan: Prog. Surf. Sci. 14, 201 (1983)
7.86 PJ. Caplan, E.H. Poindexter, B.E. Deal, R.R. Razoulc: 1. Appl. Phys. SO, 5847 (1983)
7.87 N.M Johnson, DK. Biegelsen, MD. Moyer, S.T. Chang. E.H. Poindexter, PJ. Caplan: Appl.
Phys. Lett. 43, 563 (1983)
7.88 K.L. Brower: Appl Phys. Lett. 43,1111 (1983)
7.89 B. Henderson: Appl. Phys. Lett. 44, 228 (1984)
7.90 JD. Cohen, D.V. Lang: Phys. Rev. B 25, 5285 (1982)
7.91 W.B. Jackson: Solid State Commun. 44, 477 (1982)
7.92 N.M. Johnson, W.B. Jackson, MD. Moyer: Phys. Rev. B 31, 1194 (1985)
7.93 1. Petit, M. Lannoo, O. Allan: Sol. State Commun. 60, 861 (1986)
7.94 J. Bourgoin, M. Lannoo: In Point Delects in Semiconductors II, ed. by M. Cardona (Springer,
New York 1983)
7.95 S. Loualiche, A. Nouailhat, G. Guillot, M. Lannoo: Phys. Rev. B 30, 5822 (1984)
7.96 M. Lannoo: Unpublished
7.97 Y. Bar-Yam, JD. Toannopoulos: Phys. Rev. Lett. 56, 2203 (1986)

Chapter 8

8.1 MJ.P. Musgrave, J.A. Pople: Proc. R. Soc. (London) A 268, 474 (1962)
8.2 M. Lannoo, G. Allan: Phys. Rev. B 25,4089 (1982)
8.3 P.N. Keating: Phys. Rev. 145, 637 (1966)
8.4 R.M. Martin: Phys. Rev. B 1,4005 (1970)
8.5 M. Lannoo: 1. de Phys. 40, 461 (1979)
8.6 DJ. Chadi: Phys. Rev. Lett. 41, 1062 (1978); Phys. Rev. Lett. 43, 43 (1979); J. Vac. Sci.
Technol. 16, 1290 (1979)
8.7 D.C. Allan, EJ. Mele: Phys. Rev. Lett. 53, 826 (1984)
8.8 O.L. Alerhand, EJ. Mele: Phys. Rev. Lett. 59, 657 (1987); Phys. Rev. B 37, 2536 (1988)

249
8.9 J.M. Ziman: In MOlkls of Disorder (Cambridge University Press, Cambridge 1979)
8.10 R.F. Wallis: In The Structure and Chemistry of Solid Surfaces (Wiley, New York 1968)
8.11 J.B. Theeten, L. Dobrzynski: Phys. Rev. B 5, 1529 (1973)
8.12 R.A. Swalin: In Thermodynamics of Solids (Wiley, New York 1962)
8.13 L. Rayleigh: Proc. London Math. Soc. 17, 4 (1885)
8.14 LD. Landau, E.M. Lifshitz: In Theory of Elasticity (pergamon, Oxford 1959) p.105
8.15 U. Harten, J.P. Toennies, Ch. WolI: Phys. Rev. Lett. 57, 2947 (1986)
8.16 G. Allan, M. Lannoo: Surf. Sci. 40, 375 (1973) and Phys. Stat. Sol. (b) 74, 409 (1976)
8.17 J. Sokolov, HD. Shih, U. Bardi, F. Jona, P.M. Marcus: Solid State Commun. 48, 739 (1983)
and J. Phys. C 17, 371 (1984)
8.18 J. Feidenhans'l, J.E. Sorensen, I. Stengaard: Surf. Sci. 134,329 (1983)
8.19 J. Sokolov, F. Jana, P.M. Marcus: Solid State Commun. 49, 307 (1984)
8.20 Y. Gauthier, R. Baudoing, Y. Joly, C. Gauben, J. Rundgren: J. Phys. C 17,4547 (1984)
8.21 R.N Barnett, Uzi Landman, CL. Cleveland: Phys. Rev. Lett. 51, 1359 (1983); Phys. Rev. B
28, 1685 (1983)
8.22 CL. Fu, S. Ohnishi, E. Wimmer, AJ. Freeman: Phys. Rev. Lett. 53, 675 (1984)
8.23 CL. Fu, S. Ohnishi, HJ.F. Jansen, AJ. Freeman: Phys. Rev. B 31, 1168 (1985)
8.24 B. Legrand, G. Treglia, M.C. Desjonqueres, D. Spanjaard: J. Phys. C 19,4463 (1986)
8.25 W. Kohn: Phys. Rev. 115, 809 (1959)
8.26 D. Castlel, L. Dobrzynski, D. Spanjaard: Surf. Sci. 59, 252 (1976); J.E. Black, D.A. Campbell,
R.F. Wallis: Surf. Sci. 105,629 (1981)
8.27 ML. Xu, S.Y. Tong: Phys. Rev. B 31, 6332 (1985)
8.28 J. Sokolov, F. Jona, P.M. Marcus: Phys. Rev. B 33, 1397 (1986)
8.29 F. Ciccacci, S. Selci, G. Chiarotti, P. Chiaradia: Phys. Rev. Lett. 56, 2411 (1986)
8.30 J. Bourgoin, M. Lannoo: In PoinJ Defects in Semiconductors II, Springer Ser. Solid State Sci.
Vol. 35 (Springer, Berlin Heidelberg 1983)

250
Subject Index

Adatom Coulomb term 140 Charge compensation - polar surfaces 129

Adatom levels - coverage dependence 149 Charge neutrality condition 199
Adatom-substrate bond Charge transfer - adatom-substrate 140
- bonding state 144 Chemical potential - transition metals 61
- compound semiconductors 139 Chemisorbed molecule 139
Adsorbate-induced reconstruction 19 Chemisorption
Alkali atoms on compound semiconductors 139 - adatom interactions 150
Amorphous systems - phonons 206 - donor ionization energies 144
Angular distortion 207 - Fermi level position 145
Antibonding states 84 - linear chain 48
Appelbaum and Hamann's method 34 - low coverage limit 144
Asymmetric dimer model 107 - onset of metallization 150
Asymptotic relaxation 217 - semiconductors 137
Average dangling bond energy 160 Cohesive energy - transition metals 56
Complex wave vector 12
Band bending - exercise 6.3 156 Compound semiconductors 110
Band discontinuities 182 - (110) relaxation 122
Band dispersion - 1I"-bonding chain model 18 - core level shifts 123
Band offsets 170 - phonon dispersion curves 208
- Schottky barriers 166 Compressibility - transition metals 59
- transition metal impurity levels 181 Configuration coordinates 223
Band structure 4 Connectivity matrix 206
- covalent systems 23 Continued fraction 39
Band structure energy 31 Core level shifts 82
- transition metals 58 - effect of relaxation for (110) face
Band width - transition metals 59 ofIII-V semiconductors 25
Biaxial stress 177 - local charge neutrality 124
Bloch states 33 - molecular model 123
Bloch sum 41 - molecular model of llI-V compounds 136
Bloch theorem 9 - llI-V semiconductors 123
- phonons 202 - transition metals 60,67
Bonding and antibonding states 3 Coulomb
Bonding states 84 - and self-exchange terms 143
Born-Mayer pair potential 31,58 - energy - dangling bond 197
Bom--Oppenheimer approximation 200, 222 - interaction 96
Born-von KMm4n boundary conditions 10 - intra-atomic term 155
Brillouin zone 9 Coulomb terms 65,113
Broken bonds 41 - intraatomic 114
Buckling model 16 - tabulation 143
- of Si(lll) 2 x 1 102 Covalent bonding 83
Bulk phonon dispersion curves 208 Covalent semiconductor surface 83
Bulk tetrahedral semiconductor - simplified 4 Cubic lattice - (100) face 49

251
DAS - dimer adatom stacking fault model 18 Donor ionization energies - chemisorption 144
- Si(I11) 7 x 7 105 Dynamical matrix 200
Dangling bond 10,84 - Rayleigh waves 213
- alignment in energy 162 Dyson's equaticm 38,40,42,47,185
- at a vacancy 115
- bulk and interface 199 Effective Coulomb interaction 100,141
- Coulomb energy 109,197 - 1\ center 198
- Coulomb terms - tabulation 116 Effective force constants - Si(111) 220
- covalent surfaces 90 Effective Hamiltonian for surface states 91
- delocalization 93 Einstein model
- effective coupling 109 - ccmtributions to entropy 213
- energy 92 - phoncms 211
- energy - and Fermi level pinning 152
Elastic constants 208
- fonnation energy 109
Electron-lattice coupling 222
- levels - tabulation 116 Electronic instabilities 94
- local density of states 55 Electrostatic lattice sums 114, 118, 136, 147
- relation with pinning energy 164
Electrostatic model- metals 19
- resonant state 161 Electrostatic stability
- relaxation energy 99
at semiconductor surfaces 126
- zero charge levels 115 Fmpirical pseudopotential
Decay constant 46 model- SiGe/Si 175,181
Decimation 43 Energy gap 4
Defect molecule model 139 - IDA 26
Defonnation potentials 177 - opening of 11
Delocalization - dangling bond 93
Entropy - vibrational ccmtribution 212
Density of states 1,7 Ewald summation technique 65
- change in 37,41 Exchange-correlation potential 26,53
- Gaussian 82
- integrated change 199
- linear chain 24 Fermi level of transiticm metal 63
- local 36,38,43,47 Fermi level pinning 137,146,158
- moments 38,51 - at very low coverages 146
- surface phonons 209 Force constants 99,210
- vibrational 209 - effective 220
Depleted zone approximation 145 - phoncms 202
Diatomic molecule - total energy 55 Force on a trivalent Si atom 109
Dielectric constant 140 Friedeloscillations 21,24
- general expression 111
Dielectric matrix - inverse 110,113 GaAlAs band offset 183
Dimer adatom stacking fault model - see DAS GaAs(I00) 15
Dimer model (Chadi) 15 - reconstruction 133
- GaAs(I00) 133 GaAs(110) 14,119
- Si(I00) 2 x 1 107 - relaxation 121
Dipole layer 66 - unrelaxed surface states 120
- magnitude 199 GaAs(111)
- transition metals 60,64 - reconstruction 130
Dispersion relation 12,40 - total energy calculations 130
- (100) face of cubic lattice 50 - triangle adatom geometry 133
- graphite 108 - vacancy buckling model 130
- 1l"-bonded chain model 104 Ge(111)
- Si(I11) 109 - arsenic chemisorption 152
- Si(111) 2 x 1 104 - ideal surface 153
- Si(I11) ideal surface 93 Geometrical structure 14

252
Global charge neutrality condition 145 Local density of states 36,43,47
Graphite 88 - dangling boIKls 55
- dispersion relations 108 - tight-binding 38
Green's function Local neub'ality condition 114
- continued fraction expansion 39 Local perturbation - Green's function 37
- definition 35 Local phonon density of states 209
- Hilbert transform 55 Local vibrational density of states 209
- local perturbation 37 Localized states
- method 35 - chain 46
GW approximation 27 - phonons 214
- As on Si(lll) and Ge(lll) 154 Localized surface states 13
Uiwdin's orthogona1ization procedure 31
Harmonic oscillator 202,210
Harrison's rule 60, 143,205 Macroscopic potential 119, 127
Hartree-Fock approximation 155 - polar surfaces 136
- surface bond energies 139 Madelung term 3
Hetet"ojunctions 165 Magnetic energy 77
Heteropolar gap 6 Magnetic instability 78
Hilbert transform 55 Magnetic susceptibility 78
Huang-Rhys factor 223 Mean square displacement 75,210
Hubbard Coulomb term 100 Metal-induced gap states 159
Metal-semiconductor interfaces 157
Ideal covalent surfaces 89 Metal surfaces - jellium 52
Image charge 141,147 Metals
Interface dangling bonds 199 - inward relaxation 19
Interfaces 157 - reconstruction 19
Intra-atomic Coulomb term 155 - transition metals 5fr75
Inward relaxation - transition metals 74 - work: function of simple metals 53
Ionization levels - chemisorption 142 Minimal basis set 2,28
Ionization potential - semiconductors 117 - accuracy of 30
Iterative slab procedure 43 Missing dimer 15
- GaAs(I00) 134
Jellium model 52 Molecular model 3,22, 188
- chemisorption 139
Keating's model- force constants 203 - core level shifts 123,136
- phonons 204
Lang and Kohn's model 52 - Se, Te. SiOz 23
Lattice matched heterojunctions 170 - SiOz 190
Lattice sums 147 - susceptibility matrix 135
- Si(lll) 97 - transition metal impurities 184
LCAO approximation 27 - Zinc-blende semiconductors 84
LDA 25 Moments of the density of states 38,51,55
- As on Si(111) and Ge(111) 153 - transition metals 58
- energy gap 26 Multilayer relaxation 20
- force constants 202 - oscillations 216
- spin polarization 96 - transition metals 74
Linear chain 55
- semi-infinite 45 Nearest neighbor interaction - Harrison's
Linear system 11 expression 150
Local charge neutrality 185 Nearly free electron picture 11
- core level shifts 124 Negative U situations 100
- criterion 141 Neutrality level 116, 160
Local density approximations (LDA) 25 Non-bonding states on adatom 153

253
Ch molecule - en~y levels 108 - oscillatory 216
Onset of metallization 150 - transition metals 22
- exercise 6.4 156 Recursion method 38
Optical absorption 222 - simple cubic lattice 55
Optical aoss section -1\ center 197 Relaxation 14
Orthogonalization 29 - covalent systems: general P"inciples 98
Oscillatory relaxation - Fe, Ni 218 - damping 20
Overcompleteness 29 - energy for dangling bonds 99
Overlap matrix 28 - OaAs(110) 121
- multilayer 20
7r-bonding 83 - of ttiply coordinated atoms 153
- chain model 16 - oscillatory 20,216
- chain model- Si(111) 2 x 1 102 - pair potentials 24
7r-bonds - transition metals 22, 70
- graphite 88 Resonant dangling bond state 161
- Ch molecule 87 Resonant state - Lorentzian curve 199
Pair potentials 19,24 Resonant surface states 13
- Born-Mayer 31
wave vector
Parallel 41 u-bonding 83
1\ center - Si-SiCh 196 - Se., Te, graphite 85
Periodic slab geometry 32 Schottky barrier
- As on Si(I11), As on Ge(111) 154 - and band offsets 166
Phillips' specttoscopic model 4 - formation 137
Phonons 200-224 - temperature dependence 137
- dispersion curves 207 - transition metal impurity levels 181
- dynamical Mattix 200 Schottky barrier height
- Einstein model 211 - average dangling bond energy 162
- force constants 202 - Bardeen model 158
- frequencies 205 - Schottky model 158
Pinning Screening 112
- energy 160 - length 112
- energy - correlation - maaoscopic 118
with dangling bonds 164 - Thomas-Fermi apprOximation 66
- of impurity levels 187 Secular equation 28
- of the Fermi level 137,149 Self-consistency 32
- of ttansition metal impurity levels 182 - delocalized states 150
Point-ion model 21 - general for semiconductorS 110
Polar semiconductor surfaces 126 - heterojunction 168
- maaoscopic potential 136 - molecule 140
Primitive cell 8 - tight-binding 113
- transition metals 65
Self-en~y operator 27
Quasiparticle energy - As on Si(lll)
ill-V Semiconductors - core level shifts 123
and Ge(11l) 155
Semi-infinite system 42
Si - ttivalent atoms 99
Rayleigh waves 213 Si(I00) 15
Reciprocallattice 8 - 2 x 1 dimer model 107
- vector 9 - phonons 215
Reconsttuction 14 Si(lll) 16
- adsorbate-induced 19 - arsenic chemisorption 152
- covalent systemS: general lI"inciples 98 - 2 x 1 buckling model 102
- OaAs(I00) 133 - ideal surface 90
- OaAs(111) 130 - lattice sums 97

254
- lI'-bonded chain 215 Tetrahedral semiconductors - atomic
- phonons 215 displacement 212
- surface - ideal 153 Thomas-Fermi awoximation 66, 112
- susceptibility 97 - screening length 141
- 2 x 1 dispersion relation 104 - semiconductors 135
- 2 x 1 lI'-bonded chain model 102 Tight binding approximation 1
- 2 x 1 reconstruction 16 - empirical 27
- 7 x 7 reconstruction 16 - force constants 202
- 7 x 7 surface tow energy 106 - Hartree-Fock approximation 140
- 7 x 7 the DAS model 105 - local density of states 38
Si-SiCh - moments 38
- interface 187 - recursion method 38
- p" center 196 - self-consistency 113
SiGe/Si empirical pseudopotential model 175 - surface bands: examples 45
Single slab geometry 33 - toW energy 31,215
SiCh thin films on Si 193 - validity 29
SiO", compounds 192 Tilted dimers - GaAs(l00) 134
Slater's transition state 67,142 Tow energy
Spin polarization 76 - diatomic molecule 55
- LDA calculation 96 - GaAs(lll) 130
Square lattice - mewlization . - LDA 153
of surface levels 150 - molecular model 204
sp3 hybrids 3 - phonons 204
Stacking fault 17 - tight-binding 31
Stoner's condition 82, 96 - transition meWs 69
- bulk 79 Transition mew impurity levels
- surface 81 - band offsets 181
Strained heterojunction 172 - Schottky barriers 181
- superlattices 175 Transition metals
Surface dielectric constant 103,109 - band width 59
Surface lattice 23 - bulk properties 56
Surface magnetism - chemical potential 61
- attenuation factor 81 - cohesive energy 56
- covalent semiconductors 94 - compressibility 59
- transition mews 75 - core level shifts 60,67
Surface phonons 209 - dipole layer 60,64
Surface potential 66 - Fermi level 63
- transition mews 69 - Friedel's picture 56
Surface spin polarization - inward relaxation 74
(covalent semiconductors) 94 - multilayer relaxation 74
Surface states 10 - oscillatory relaxation 217
- localized, resonant 13 - reconstruction 22
- phonons 214 - relaxation 22,70
Surface tension - self-consistency 65
- anisotropy 72 - surface magnetism 75
- jellium 54 - surface potential 69
- simple metals 54 - surface tension 70
- transition metals 70 - surfaces 56
Surface tow energy - Si(111) 7 x 7 106 - total energy 69
Susceptibility 78, 94, 113 - work function 60,64
- dispersion Si(lll) 97 Translation symmetry 8
- matrix in the molecular model 135 Trivalent Si atoms 99

255
Trivalent Si atoms (continued) Valence band splitting 172
- force 109 Valence force field model 98, 203, 205, 220
- 1\ center 196 Virtual crystal approximation 150
Two center approximation - tight-binding 29
Two dimensional broadening
Wigner-Seitz cell 19
of surface states 150
Two dimensional lattices 8 Wigner-Seitz sphere 62
Work function
Unified defect model 159 - simple metals 53
- Fenni level pinning 137 - transition metals 60,64

Vacancy buckling model - GaAs(l11) 130 Zero charge

Vacancy formation energy 109 - approximation 82,167
Vacancy molecule 115 - dangling bond levels 115
Valence alternation pairs 187,194 Zero dipole approximation 167

256