K.

p method and bandstructure of semiconductor bulks

oscar
Dien dan vat ly Viet Nam
http://vatlyvietnam.org

The k.p method

The wave function of an electron in crystals is described by the one-electron Schr

odinger equation:
 2

p
+ V0 (r) + HSO k (r) = Ek (r),
2m0

(1)

where m0 is the free-electron mass, V0 is the periodic lattice potential, and

HSO =

h
( V0 ) p
4m20 c2

(2)

is the spin-orbit (SO) interaction. One finds the wave function k (r) in the form of Luttinger and Kohn [1]:
k (r) = eikr

ank un (r),

(3)

in which un (r) are eigenfunctions of the Schr

odinger equation at k = 0:

 2
p
+ V0 (r) un (r) = En0 un (r).
2m0

(4)

Substituting (3) into (1), and multiplying on the left by un , and then integrating over unit cell, one obtains
the eigenvalue equation:
X

Hnm(k) amk = E ank ,

(5)

where


2 k2
h

h
0
Hnm (k) = En +
k pnm + nm
nm +
2m0
m0

(6)

are Hamiltonian matrix elements, in which nm = hun |HSO |um i are SO matrix elements, and
pnm = hun |p +

h
( V0 )|um i
4m0 c2

(7)

are momentum matrix elements.

The extended Kane model

To calculate matrix elements pnm and nm one uses the extended Kane model for basis functions un (r)
[2, 3, 4]. In a tight-bingding picture, the extended Kane model takes into account fourteen band states
include six bonding p-like valence band states, two anti-bonding s-like conduction band states, and six antibonding p-like conduction band states. The schematic bandstructure at the -point is given by Fig. 1. In
the model the quantization axis of angular momentum is along to the crystallographic direction [001] and
fourteen basis functions |j, jz > are given by:
1

1
u1 = |3/2, +3/2ic = (X + iY ) ,
2
1
u2 = |3/2, +1/2ic = ((X + iY ) 2Z ),
6
1
u3 = |3/2, 1/2ic = + ((X iY ) +2Z ),
6
1
u4 = |3/2, 3/2ic = + (X iY ) ,
2
1
u5 = |1/2, +1/2ic = ((X + iY ) +Z ),
3
1
u6 = |1/2, 1/2ic = ((X iY ) Z ),
3
u7 = |1/2, +1/2ic = S ,

u8 = |1/2, 1/2ic = S ,
1
u9 = |3/2, +3/2iv = (X + iY ) ,
2
1
u10 = |3/2, +1/2iv = ((X + iY ) 2Z ),
6
1
u11 = |3/2, 1/2iv = + ((X iY ) +2Z ),
6
1
u12 = |3/2, 3/2iv = + (X iY ) ,
2
1
u13 = |1/2, +1/2iv = ((X + iY ) +Z ),
3
1
u14 = |1/2, +1/2iv = ((X iY ) Z ).
3

Figure 1: Schematic band structure at the -point for the extended Kane model [4].

(8)

Nonzero matrix elements of the momentum and the SO interaction are defined as follows:
h

h
h
hS|px |Xi =
hS|py |Y i =
hS|pz |Zi,
m0
m0
m0
h

h
h

hS|px |X i =
hS|py |Y i =
hS|pz |Z i,
iP =
m0
m0
m0
h
h

h
Q=
hX|py |Z i =
hY |pz |X i =
hZ|px |Y i,
m0
m0
m0
3ih
3ih
3i
h
hX|(V0 p)y |Zi =
hY |(V0 p)z |Xi =
hZ|(V0 p)x |Y i,
=
4m20 c2
4m20 c2
4m20 c2
3i
h
3ih
3ih
=
hX |(V0 p)y |Z i =
hY |(V0 p)z |X i =
hZ |(V0 p)x |Y i,
2
2
2
2
4m0 c
4m0 c
4m20 c2
3ih
3ih
h
= 3i
hX|(V0 p)y |Z i =
hY |(V0 p)z |X i =
hZ|(V0 p)x |Y i.
i
2
2
2
2
4m0 c
4m0 c
4m20 c2

P =

Substituting (8) into (6) and using definitions (9) one obtains the 14 14 Hamiltonian matrix:

H8c8c H8c7c H8c6c H8c8v H8c7v

H7c8c H7c7c H7c6c H7c8v H7c7v

,
H1414 =
H
H
H
H
H
6c8c
6c7c
6c6c
6c8v
6c7v

H8v8c H8v7c H8v6c H8v8v H8v7v

H7v8c H7v7c H7v6c H7v8v H7v7v

where

H8c8c

H8c7c

0
0
=
0
0

H8c8v

H8c7v

1
6

iQk+

q
=

12 iQk
q
23 iQkz

Eg +

0
=

0
0

1
q2

0
,

0
Eg +

iP k

23 iP kz
0
q
, H8c6c =

0
61 iP k+

0
0

q3

q
32 iQkz
q
1
2 iQk+
0

1
6

0
0
Eg +
0

13 iQk
q
=

13 iQkz

0
Eg +
0
0

iQk

1
3

iQk+
i
3

1
3

i
3

1
3

iQkz

Eg
, H7c7c =

0
Eg

1
3

iP k
,

23 iP kz

q
1

2 iP k+
q

1
q6

iQkz
0

iQk

0
q

1
q3

1
3

iQkz
iQk+

i
3

, H7c6c = q

1
3

iP kz

1
3

iP k+

1
q3

iP k
1
3

iP kz

(9)

(10)

H7c8v =

1
q6

Eg +

H6c6c =

2
3

iQk
iQkz

h
2 k2
2m0 c

1
2

iQk

0
Eg +

h
2 k2
2m0 c

H6c7v

H8v8v

(1 + 2 )kk2
2m
0

2
h (1 22 )kz2
2m0

h 2

2 3 2m
k+ kz

0 3

21 Ck

=
2

+ Ckz
3 2m
K

0 h22

+2i 3 2m 3 kx ky
0

23 Ck+

H8v7v

1
2

iQk+
0

2
q3

, H6c8v =

q
13 P kz
= q
13 P k+

h 2
2 3 2m0
3 k kz
21 Ck+

iQkz

1
6

iQk+

1
2

P k+

2
q3

P kz

1
6

P k+

1
q6

h 2
k+ kz
2 3 2m
0 3
12 Ck

2m
(1 22 )kz2
0

h 2
3 2 2m
k kz
0 3

3 Ck+
2 2

h 2 2
2 2m0 2 (kk 2kz2 )

3 Ck
2 2
1 Ckz
2

2 2

h 2
6 2m
k+ kz
0 3

0
h2mk0 1
h
2 k2
0
2m0 1

(1 + 2 )kk2
2m
0

h 2
+ 2i 6 h 2 kx ky +
K
6 2m
2m0 3
0 2

h 2 2
2 2m
(kk 2kz2 )
0 2

h 2
+ 2i 6 h 2 kx ky +
6 2m0 2 K
2m0 3

P k

h 2
2 3 2m
k kz
0 3
21 Ck+

2m
(1 + 22 )kz2
0

Ck
2 2

1
2

h 2
Ckz
3 2m0 2 K
h 2
2i 3 2m0 3 kx ky

h 2
Ckz
3 2m0 2 K
h 2
+2i 3 2m0 3 kx ky

3
2 Ck+

(1 2 )kk2
2m
0

3
2 Ck

P kz

23 Ck

2
3

P k

h 2
+ Ckz
3 2m0 2 K
h 2
2i 3 2m0 3 kx ky

(1 + 22 )kz2
2m
0

H7v7v =

0
2i
3

0
2i
3

13 P k
,
q
1
P
k
z
3

h 2
3 2 2m
k+ kz +
0 3

, H7c7v =

(1 2 )kk2
2m
0

h 2
k kz +
6 2m
0 3

Ck
2 2

1 Ckz
2

(11)

= k2 k2 .
in which k2 = kx2 + ky2 + kz2 , kk2 = kx2 + ky2 , k = kx iky , and K
y
x

The extended Kane model contains thirteen empirical parameters which were chosen to fit experimental
P , P , and Q are elementary parameters of the bare fourteen
data. Eight parameters Eg , , Eg , , ,
band model. The parameter c and three modified Luttinger parameters 1 , 2 , 3 account for remote-band
effects on electron mass in conduction and valence bands. The parameter C is a small coefficient for k-linear
term which originates from the second term on the right-hand side of (7).

Bandstructure of semiconductor bulks

For example, we calculate band energy E(k) with parameters for GaAs bulk (at -point) listed in Table
1. Diagonalizing the 14 14 Hamiltonian matrix (10) at several values of k we obtain bandstructures as
4

in Fig. 2. The results show a non-parabolic and anisotropic k-dependence of band energy. While E(k)
is spin degenerated for k k [100] and k k [111] directions, it is however split for the k k [110] direction.

This splitting is due to the lack of inversion symmetry in zinc-blende materials1 and called bulk inversion
and C. These
asymmetry (BIA) splitting. The parameters that are responsible for spin splitting are P ,
parameters vanish in crystals with inversion symmetry, e.g. Si, Ge.

Eg (eV)
Eg (eV)
(eV)
(eV)
(eV)

P (eV.nm)
P (eV.nm)
Q (eV.nm)
1
2
3
m /m0
C (eV.nm)

GaAs
1.519
4.488
0.341
0.171
0.05
1.0493
0.478
0.8165
6.85
2.1
2.9
0.067
-0.00034

Al0.35 Ga0.65 As
1.972
4.527
0.317
0.171
0.085
0.944
0.117
0.626
5.59
1.59
2.31
0.095
-

AlAs
3.13
3.45
0.68
1.29
0.124
-

Table 1: Band parameters for GaAs and Alx Ga1x As bulk, taken from [3, 5].

References
[1] J.M. Luttinger and W. Kohn, Phys. Rev. 97, 869 (1955).
[2] P. Pfeffer and W. Zawadzki, Phys. Rev. B 41, 1561 (1990); Phys. Rev. B 53, 12813 (1996).
[3] H. Mayer and U. R
ossler, Phys. Rev. B 44, 9048 (1991).
[4] R. Winkler, Spin-orbit coupling effects in two-dimensional electron and hole systems, Springer Tracts
in Modern Physics Vol. 191. (2003).
[5] P. von Allmen, Phys. Rev. B 46, 15382 (1992).

The spin degenerate E(k, ) = E(k, ) is a combination of space-inversion symmetry E(k, ) = E(k, ) and time-reverse
symmetry E(k, ) = E(k, ). If one of them is broken then the spin degenerate is split.

Energy (eV)

Figure 2: Band structure of GaAs bulk for various k directions.

-2

-2

-2

-3

-2

-1

1
-1

[001]

(nm )

-3

-2

-1

1
-1

[110]

(nm )

-3

-2

-1

1
-1

[111]

(nm )