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Hole subbands in quantum wells: exact solution for six-dimensional LuttingerKohn
Hamiltonian
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2009 Semicond. Sci. Technol. 24 025006
(http://iopscience.iop.org/0268-1242/24/2/025006)
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IOP PUBLISHING SEMICONDUCTOR SCIENCE AND TECHNOLOGY
Semicond. Sci. Technol. 24 (2009) 025006 (7pp) doi:10.1088/0268-1242/24/2/025006
Hole subbands in quantum wells: exact
solution for six-dimensional
LuttingerKohn Hamiltonian
V G Belykh and V N Tulupenko
Department of Physic, Donbass State Engineering Academy, Kramatorsk 84313, Ukraine
E-mail: V.Belykh@dgma.donetsk.ua
Received 18 July 2008, in nal form 20 July 2008
Published 19 December 2008
Online at stacks.iop.org/SST/24/025006
Abstract
The exact solution for wavefunctions of six-dimensional LuttingerKohn Hamiltonian,
describing the valence band of cubic semiconductors in the effective mass approximation, is
derived. The problem of space quantization for a rectangular quantum well with nite depth is
solved. The wavefunctions of carriers in the quantum well are built up of a complete set of
exact wavefunctions for the bulk materials constituting the heterojunction. Obtained formulae
for wavefunctions permit one to derive the analytical expression for a determinant, which nulls
give the allowed energy values. Comparison of the energy spectra for the Si/Si
0.88
Ge
0.12
quantum well obtained in the framework of the developed technique, and using
four-dimensional LuttingerKohn Hamiltonian allows us to trace clearly the impact of the
spinorbit interaction on the formation of the energy spectrum for the quantum well.
1. Introduction
The calculation of energy spectrum and wavefunctions (WFs)
is the rst task to be solved to analyze the properties of
any physical system. This task is particularly important for
semiconductor heterostructures at the early stage of designing
the structure as it is connected with material science and
growth technology. The heterostructures on the base of p-
type semiconductors with a degenerate valence band such
as SiSiGe, GaAsAlGaAs are especially complicated for
theoretical consideration. Their valence band is properly
described by six-dimensional LuttingerKohn Hamiltonian
[1, 2], which allows for the interaction of all valence subbands.
At the same time, it is hardly possible to solve analytically
the Schr odinger equation with the Hamiltonian in most cases
and therefore, the energy spectrum is usually calculated
numerically [3, 4]. Such a direct approach gives the solution
of the problemin principle, but it restricts analysis possibilities
of the system under study.
At the present time, the description of physical phenomena
in semiconductor heterostructures is based on the reduction
of the matrix Hamiltonian to the block-diagonal form by
using the transformations proposed in the works [5, 6]. This
approach leads to the analytical expressions for calculating
eigenvalues and WFs. At the same time this technique is an
approximate method due to the limitations imposed on the
parameters of heterostructure materials and discarding some
terms in the Hamiltonian (neglecting corrugation of valence
subbands, axial approximation, etc). But it is obvious that,
for the analysis of complicated systems, properly chosen
models, allowing exact mathematical solution, are particularly
important. Firstly, these models can be used for understanding
the main properties of the object under study and secondly,
they act as tests for analytical approximations or numerical
techniques, which are developed for calculations of more
complicated systems.
The widely used model for heterostructures is a
rectangular quantum well (QW) [7]. For this model the
solution, describing the quantization of light and heavy hole
subbands, was obtained in the work [8] in the approximation
of four-dimensional LuttingerKohn Hamiltonian. It is well
known that the Hamiltonian describes well the properties of
light and heavy hole subbands in the bulk semiconductors
with a big value of spinorbit splitting (for instance, for
Ge = 290 meV, for GaAs = 340 meV). However, its
application to the highly-excited space quantization subbands
in the QWs grown on the base of such semiconductors becomes
questionable. Therefore, calculations of energy spectrum and
WFs of carriers in QWs on the base of p-type semiconductors
with degenerate valence band have still to be done.
0268-1242/09/025006+07$30.00 1 2009 IOP Publishing Ltd Printed in the UK
Semicond. Sci. Technol. 24 (2009) 025006 V G Belykh and V N Tulupenko
In this work, the problem of space quantization for
valence subbands in a single rectangular QW is examined
in the approximation of six-dimensional LuttingerKohn
Hamiltonian. As in [8], the QW is considered as a layered
medium and wavefunctions in the QW result from matching
of the linear combinations of exact bulk wavefunctions at the
interfaces. The calculation of allowed energies is reduced
to a solution of the determinant equation followed from the
boundary conditions for the WFs. Besides, the WFs obtained
in our work on the LuttingerKohn Hamiltonian allow for
all the phenomena connected with a uniform deformation,
anisotropy of the energy spectra, and the interaction of valence
subbands for a bulk semiconductor and allow description of
the heterostructures grown in an arbitrary crystallographic
direction.
The work is composed as follows. The eigenvectors of
six-dimensional LuttingerKohn Hamiltonian are found in the
general case in section 2. These eigenvectors allowone to write
eigenfunctions for all the subbands in a bulk semiconductor.
The properties of the eigenvectors are described in detail.
Section 3 deals with the calculation of the energy spectra of
a single QW. The boundary conditions for the WFs and for a
ux of the probability density at each interface lead to a set
of the algebraic equations, the nulls of which give the allowed
energies. The symmetry properties of the WFs reduce the
order of the set by a factor of 2. The calculation of the energy
spectra for a Si
1x
Ge
x
quantum well illustrates our theoretical
approach in section 4. Here the inuence of the spin split-
off subband on the states in the QW is traced. It is also
shown that all the peculiarities of the energy spectra for a bulk
semiconductor are manifested in the QW energy spectra. The
main results of the work are briey summarized in section 5.
Note that we do not consider the phenomena connected
with charge redistribution in a real heterostructure, and our
calculations are only applicable to nondoped structures.
2. General solution of the Schr odinger equation
We will consider a uniformly strained semiconductor with
a diamond-type lattice. In the (k, p) approximation the
Hamiltonian of a valence band at the point [1, 2] reads

H(k, ) =

H(k) +

H() =
_
H
lh
H
int
H
+
int
H
so
_
. (1)
Here H
lh
, H
int
, H
so
are matrixes:
H
lh
=
_
_
_
_
F H J 0
H
+
G 0 J
J
+
0 G H
0 J
+
H
+
F
_
_
_
_
,
H
int
=
_
_
_
_
_
_
_
_
i

2
H i

2 J
i

2
(GF) i
_
3
2
H
i
_
3
2
H
+ i

2
(GF)
i

2 J
+

2
H
+
_
_
_
_
_
_
_
_
,
H
so
=
_
1
2
(F + G) 0
0
1
2
(F + G)
_
,
with
F = (A + B/2)
_
k
2
x
+ k
2
y
_
+ (A B)k
2
z
+ f,
G = (A B/2)
_
k
2
x
+ k
2
y
_
+ (A + B)k
2
z
+ g,
H = iD(k
x
ik
y
)k
z
+ h,
J =
_
3
2
B
_
k
2
x
k
2
y
_
iDk
x
k
y
+ j,
(2)
and k = i. Explicit forms of the terms f j, describing
the deformation impact on a valence band in a cubic crystal,
have to be taken from [2]. Note that we do not take into
account the inuence of deformation on the value of the spin
orbit interaction , although it can easily be included in the
framework of the developed method below.
Solutions for the envelope functions are sought as plane
waves:
n
(x, y, z) = c
n
exp(ikr). After a substitution of
these functions into the Schr odinger matrix equation with the
Hamiltonian (1) we come to the systemof six linear algebraical
equations, which has the following characteristic equation:
R
1
2
_
R
2
1
3R
1
R
2
+ 6[H[
2
_

3
2
(R
1
3R
2
) [J[
2
+
3

3
2
(H
2
J + H
2
J

) + (R
1
R
2
[H[
2
[J[
2
) = 0, (3)
where R
1
= F E, R
2
= G E, and E is the energy.
We found the constants c
n
from a reduced adjugate matrix
for the Hamiltonian (1). This matrix has a remarkable
feature, namely its columns are eigenvectors of the eigenvalue
problem Ac =
0
c [9]. Here A is a square matrix,

0
is one of the eigenvalues, and c is the eigenvector
corresponding to
0
. The expression for the reduced adjugate
matrix of the Hamiltonian H(k, ) is given with the matrix
polynomial:
B(E, k) = H(k, )
2
+
_
E
3
2
(F + G) +
_
H(k, )
+
_
E
2
+ E
_

3
2
(F + G)
_
+3(FG[H[
2
[J[
2
) (F + G)
_
I. (4)
In (4), I is a unit matrix 6 6. Calculations (4) result in six
vectors, which are the columns of the matrix B(E, k):
U
1
=
_
_
_
_
_
_
_
_
(3Z
3
Z
4
)/2 R
2
H

1
J

+ Z

2
/2
0
iZ

1
/

2
iZ

2
/

2
_

_
U
4
=
_
_
_
_
_
_
_
_
0
J + Z
2
/2
Z
1
H
(3Z
3
Z
4
)/2 R
2
iZ
2
/

2
iZ
1
/

2
_

_
(5)
2
Semicond. Sci. Technol. 24 (2009) 025006 V G Belykh and V N Tulupenko
U
2
=
_
_
_
_
_
_
_
_
HZ
1
(Z
3
+ Z
4
)/2 R
1
0
J

+ Z

2
/2
i(Z
4
Z
3
)/

2
i

3Z

1
/

2
_

_
U
3
=
_
_
_
_
_
_
_
_
J + Z
2
/2
0
(Z
3
+ Z
4
)/2 R
1
Z

1
H

3Z
1
/

2
i(Z
4
Z
3
)/

2
_

_
(6)
U
5
=
_
_
_
_
_
_
_
_
iZ
1
/

2
i(Z
4
Z
3
)/

2
i

3Z

1
/

2
iZ

2
/

2
Z
3
0
_

_
U
6
=
_
_
_
_
_
_
_
_
iZ
2
/

2
i

3Z
1
/

2
i(Z
4
Z
3
)/

2
iZ

1
/

2
0
Z
3
_

_
.
(7)
In formulae (5)(7) we use the following notation:
Z
1
= HR
1
+

3JH

, Z
2
= J(R
1
3R
2
)

3H
2
,
Z
3
= R
1
R
2
[H[
2
[J[
2
, Z
4
= R
2
1
3[J[
2
.
The above vectors have the following properties:
(1) They give a possible set of constants c
n
satisfying
the system of equations (H(k, ) EI)c = 0, if the
characteristic equation (3) is fullled. The vector number
corresponds to the number of equations, which transforms
into the characteristic one. If it is so, the other equations
are automatically satised as they are reduced to mutually
canceled combinations of summands.
(2) At xed energy E the vectors U
i
are combined into pairs
of the mutually orthogonal vectors: (1) U
1
and U
4
, (2) U
2
and U
3
, and (3) U
5
and U
6
. If one of the pairs is chosen
as a basis, the other four vectors are a linear combination
of the chosen vectors. It follows that two-dimensional
space of eigenvectors corresponds to each of the energy
values E, and eigenvalues of the matrix H(k, ) are two-
fold degenerate. Any pair of the listed above vectors can
be chosen as the orthogonal basis for this space.
(3) The vectors of each pair are mutually connected by
transformation of the time inversion:
U
4
=

TU
1
, U
2
=

TU
3
, U
6
=

TU
5
.
(The form of the operator

T will be shown below.) This
is the expected result as the Hamiltonian (1) is invariant
with respect to the time inversion.
In the case of the strong spinorbit interaction one should
leave the terms proportional to in equations (3), (5)(7).
Then the characteristic equation (3) is reduced to Z
3
= 0
(the characteristic equation of the matrix H
lh
in (1)), and
vectors U
1
, U
2
, U
3
and U
4
become the eigenvectors of the
four-dimensional LuttingerKohn Hamiltonian [2].
It is well known [2] that the solution of the characteristic
equation (3) for bulk materials gives three energies, E
1
, E
2
and E
3
, corresponding to the light, heavy and spin split-off
valence subbands. To construct wavefunctions we can take
any pair of orthogonal vectors, for instance U
2
and U
3
. Then
all vectors U
2
(E
i
) and U
3
(E
l
) (with i, l = 1, 2, 3) will be
mutually orthogonal. This follows from the properties of the
eigenvectors corresponding to different eigenvalues if i ,= l
and from property (2) if i = l. Accordingly, the full set of the
orthonormalized WFs of the matrix Hamiltonian (1) reads as
U
2
(E
i
)

a(E
i
)
exp(ikr),
U
3
(E
i
)

a(E
i
)
exp(ikr),
a = [(R
1
+ R
2
) 3Z
3
] [R
1
(Z
3
+ Z
4
)/2] ,
(8)
where a is a normalization factor.
3. Single rectangular quantum well
The exact wavefunctions for a bulk semiconductor (8) can
be used for the construction of the solutions, describing the
carriers in the multilayered structures. Let us apply the
results of the previous section for the description of the single
rectangular QW. We will consider a single quantumwell grown
in the [0 0 1] crystallographic direction and composed of p-
type semiconductors with a degenerate valence band. The
well width is d. The coordinate axes are directed along unit
cell edges with z coincident with the growth direction. The
Hamiltonian of the system is

H =

H(k, ) + W(z)I. (9)
W(z) is the rectangular QWpotential, which is zero within the
QWand W
0
in the barriers. Here we consider that Hamiltonian
(1) is formally derived with an invariant technique [1, 2]. Band
constants A, B, D are different for the QW and barriers.
Solutions for the envelope functions are sought as

n
(x, y, z) =
n
(z) exp(i), (10)
where = (k
x
, k
y
) is a wave vector in a QW plane,
= (x, y), n = 1, . . . , 6 and

n
(z) =
_
A
n
exp(ik
z
z) for [z[ d/2
A
n
exp(
z
z) for [z[ > d/2.
(11)
Here we suppose that the QW is symmetrical to the origin of
coordinates, and + is for z< d/2 and is for z>d/2.
The wave vectors k
z
(
z
for the barriers) are sought from the
characteristic equation (3). Additionally, with a change of
QW parameters by the barrier parameters, the replacements
E E W
0
and k
z
i
z
should be made for the barrier
characteristic equation (3). This is also valid for all formulae
below.
3
Semicond. Sci. Technol. 24 (2009) 025006 V G Belykh and V N Tulupenko
In the problem under study, the characteristic equation is
solved for k
z
, and energy E is a parameter which is determined
from the boundary conditions. Therefore, there are only two
linearly independent vectors of the matrix H(k, ). We can
again take U
2
and U
3
. Then the general solution of the
Schr odinger equation for the QW can be written as
(x, y, z) =
3

l=1
{[C
l
U
2
(k
l
) + C
l+3
U
3
(k
l
)] exp(ik
l
z)
+[C
l+6
U
2
(k
l
) + C
l+9
U
3
(k
l
)] exp(ik
l
z)]
exp(i) [z[ d/2 (12)

(x, y, z) =
3

l=1
[C
l+12

U
2
(
l
) + C
l+15

U
3
(
l
)]
exp(
l
z + i) z < d/2 (13)

(x, y, z) =
3

l=1
[C
l+18

U
2
(
l
) + C
l+21

U
3
(
l
)]
exp(
l
z + i) z > d/2. (14)
In formulae (12)(14) and further, we denote all the barrier
quantities with a tilde. k
l
(
l
for the barriers) are roots of the
characteristic equation (3).
The boundary conditions describing a heterojunction in
the effective mass approximation were discussed in detail
in the literature [1013]. In a phenomenological description of
the heterojunction, the boundary conditions for the envelope
functions follow from quantum mechanical conservation laws
and symmetry properties of the heterojunction [14, 15]. In the
present work we use the conventional boundary conditions

n
_

d
2
_
=

n
_

d
2
_
, (15)
V
z

n
(x, y, z)[
z=
d
2
=

V
z

n
(x, y, z)[
z=
d
2
. (16)
We dene operator V in (16) as
V =
1
h
H(k, )
k
. (17)
Formula (17) means a termwise differentiation of the matrix
H(k, ) and then a change k

= i(/x

). As a result,
we have the matrix differential operator acting on a six-
component wavefunction. The boundary conditions (15)
are continuous for each component of the WF, and (16) are
equivalent to the current conservation conditions [16, 8] and
guarantee Hermiticity of the Hamiltonian (1) with piecewise
continuous coefcients. In the limit of the uniform medium,
the boundary conditions (16) take the form of continuity for
the rst derivative of the functions
n
(x, y, z) with respect
to the coordinate z in accordance with the usual requirements
of quantum mechanics [17].
After substituting the functions (12)(14) in the boundary
conditions (15), (16) we have the system of homogeneous
linear equations for the constants C
n
. Formulae (12)(16)
give an opportunity to write the determinant of the system
analytically. Then at xed , specifying different energies
E and calculating k
l
,
l
from characteristic equation (3), we
obtain the energy dependence of the determinant. The nulls
of the function give the allowed energy values. Repeating
the procedure for different , we have the dependence E()
for each dimensional quantization subband in any direction
of the plane. The described technique for calculation of
the eigenvalues can be considerably simplied, if one uses
symmetry properties of the Hamiltonian and WFs. While
considering transformational properties of the WFs we follow
the work [8].
The symmetry properties of the functions
n
(x, y, z)
follow the properties of the functions [l, l
z
) with l =
3/2, 1/2 l
z
= 3/2, . . . 3/2. These functions form the
representation basis of the Hamiltonian H(k, ) [1].
Let us consider the reection in a plane z = 0. Within the
accuracy of i the spatial reection operator reads

_
_
_
_
_
_
_
_

1
(x, y, z)

2
(x, y, z)

3
(x, y, z)

4
(x, y, z)

5
(x, y, z)

6
(x, y, z)
_

_
=
_
_
_
_
_
_
_
_

1
(z)

2
(z)

3
(z)

4
(z)

5
(z)

6
(z)
_

_
exp(i).
The eigenvalues of the operator are equal to 1. At
= 1, the eigenfunction takes the following form if we write
the column as a row:

+
(x, y, z) = [S
1
(z), A
2
(z), S
3
(z), A
4
(z), A
5
(z), S
6
(z)]
exp(i), (18)
and at = 1

(x, y, z) = [A
1
(z), S
2
(z), A
3
(z), S
4
(z), S
5
(z), A
6
(z)]
exp(i). (19)
In expressions (18), (19) the symbols S and A are written
for even and odd functions under transformation z z:
S(z) = S(z), A(z) = A(z), accordingly. Then the
function
+
(x, y, z) can be considered as an even one owing
to
+
(x, y, z) =
+
(x, y, z), and the function

(x, y, z)
is an odd one.
The next important symmetry operation is a time
inversion, in which the operator is

T =
y
K with K being
the complex conjugation [1, 2]. The action of the operator

T
on the wavefunctions is described by the expression

T
_
_
_
_
_
_
_
_

1
(x, y, z)

2
(x, y, z)

3
(x, y, z)

4
(x, y, z)

5
(x, y, z)

6
(x, y, z)
_

_
=
_
_
_
_
_
_
_
_

4
(x, y, z)

3
(x, y, z)

2
(x, y, z)

1
(x, y, z)

6
(x, y, z)

5
(x, y, z)
_

_
.
The operators

T and commute with the Hamiltonian (1) and
anti-commute between themselves. This conclusion holds
only because of our choice of taking real (see [8]). This
means that eigenvalues of the energy are degenerate [17]. The
action of the operator

T on the functions (18), (19) changes
their parity. This implies that both even and odd functions in
respect to the reection in the plane z = 0 correspond to the
same energy value. Accordingly, the general solution of the
Schr odinger equation can be written as a superposition of even
and odd functions. The even and odd functions are connected
4
Semicond. Sci. Technol. 24 (2009) 025006 V G Belykh and V N Tulupenko
via transformation
2
=

TR
1
, with R being the symmetry
operation transforming into . It is convenient [8] to look
on R as the rotation for angle around axis z. As a result we
have

2
=

TR
1
= [

4
(z),

3
(z),

2
(z),

1
(z),

6
(z),

5
(z)] exp(i). (20)
Formulae (18)(20) describe the structure of the WFs for any
symmetrical potential: W(z) = W(z).
The action of the operator on the wavefunction (12)
(14) results in expressions connecting the constants C
n
. As an
example, we will write the even functions of the Hamiltonian
(9):

+
(z)
=
3

l=1
_

_
C
l
_
_
_
_
_
_
_
_
[H(k
l
)Z
1
(k
l
)] cos(k
l
z)
i[(Z
3
(k
l
) + Z
4
(k
l
))/2 R
1
(k
l
)] sin(k
l
z)
0
i[J

2
(k
l
)/2] sin(k
l
z)
[Z
4
(k
l
) Z
3
(k
l
)] sin(k
l
z)/

2
i

3Z

1
(k
l
) cos(k
l
z)/

2
_

_
+ C
l+3
_
_
_
_
_
_
_
_
[JZ
2
(k
l
)/2] cos(k
l
z)
0
[(Z
3
(k
l
) + Z
4
(k
l
))/2 R
1
(k
l
)] cos(k
l
z)
i[Z

1
(k
l
) H

(k
l
)] sin(k
l
z)

3Z
1
(k
l
) sin(k
l
z)/

2
i[Z
4
(k
l
) Z
3
(k
l
)] cos(k
l
z)/

2
_

_
_

_
(21)

(z)
+
=
3

l=1
{C
l+12

U
2
(
l
) + C
l+15

U
3
(
l
)] exp(
l
z).
(22)
Formula (21) is valid for [z[ d/2, and (22) gives the
wavefunction in the barriers with the upper sign corresponding
to the region z < d/2, and with the lower sign corresponding
to the region z > d/2. When writing vectors U
2
and U
3
for
barriers it should be taken into account that replacing
l
by

l
changes the sign of H in (2) and Z
1
in (5)(7). Therefore,
components of WF are continuous, and equations (18)(20)
are fullled.
It is obvious that for the WF with a denite parity, the
fullment of the boundary conditions for one edge of a QW
(z = d/2) automatically ensures their fullment at another
edge (z = d/2). Therefore, to nd the eigenvalue of the
energy one needs to take a function with a denite parity and
make a substitution of it into the boundary conditions for only
one interface of the QW. It means that the number of equations
for constants C
n
and, accordingly, the order of a determinant
for searching eigenvalues will be decreased twice [8].
4. Discussion
Discussing the results of the previous sections we point
out the generality of the formulae obtained. Expressions
(5)(7) are exact, and WFs (8) permit the description of
all effects connected with arbitrary uniform deformation,
anisotropy of the energy spectrum and the interaction of
the valence subbands in the bulk semiconductors. The
above considerations can be applied to the QW WFs (12)
(14) and (21), (22). Furthermore, these expressions for
the WFs are valid for the Hamiltonian written in another
coordinate system with axis directions different from those
of crystallographic axes. Such coordinate transformation
is necessary in the analysis of heterostructures grown in
crystallographic directions different from [0 0 1]. After such
transformation the expressions for quantities FJ in (2) are
changed, but in the LuttingerKohn representation [1] the
Hamiltonian structure (1) with all subsequent expressions for
the characteristic equation and WFs is not changed. The
explicit formof expressions for FJ describing the QWgrown
in [hkl] is in the works [4, 18].
To illustrate the developed technique here let us
consider the example of energy spectrum calculation for the
Si/Si
0.88
Ge
0.12
QW grown in the [0 0 1] direction. The well
width is 10 nm. All the QW parameters are taken as a linear
interpolation between Si and Ge parameters, which are given
in [19]. The energy prole of the structure is shown in gure
1(a). The shifts of the heavy E
HH
, light E
LH
and spin split-off
E
SH
valence subbands due to deformation are described as
follows [6]:
E
HH
=
1
= b
_
1 +
2C
12
C
11
_

xx
E
LH,SH
=
1
2
_

_
9
2
1
2
1
+
2
_
.
Here b is the deformation potential, C
ij
are the stiffness matrix
elements, and
xx
= (a(x)a
0
)/a
0
with a
0
and a(x) being the
barrier (Si) and alloy lattice constants accordingly. A feature
of this structure is that states of spin split-off subbands are not
in the QW. We want to study the inuence of these states on
the energy spectra of subbands inside the QW.
Figure 1(b) depicts the dispersion curves for the hole
subbands calculated in the approximations of the 4 4 (the
left-hand side) and 6 6 LuttingerKohn Hamiltonian (the
right-hand side). In the calculations of the energy spectrumfor
a 4 4 model we took into account the impact of spin split-off
subband on a change of the deformation splitting between light
and heavy hole subbands [6]. For this model the energy states
for light and heavy holes at = 0 are quantized independently,
and for ,= 0 they give two sets of space quantized subbands.
Just in that sense the notation LHi, HHj in gure 1(b) was
used (i, j are the numbers of space quantization subbands in
the light and heavy QWs at = 0).
The energy spectrum for the 6 6 model demonstrates
the coupling of valence subbands under the inuence of
the spinorbit interaction. The problem of hybridization of
the valence subbands in a QW has been discussed in the
literature time after time. For instance, the authors of [6]
do it in connection with deformation of the active layer of
the structure, and authors of [20] discuss it with regard to
the boundary conditions for the WFs. The problem has also
been touched on in [21], devoted to the problem of a spin
relaxation of carriers. The conclusions of all these works
are based on the numerical calculations made for the specic
heterostructures. In this work, we suggest considering the
5
Semicond. Sci. Technol. 24 (2009) 025006 V G Belykh and V N Tulupenko
(a) (b)
Figure 1. Schematic band structure (a) and dispersions of valence subbands in the Si
0.88
Ge
0.12
QW calculated in approximations of 4 4
and 6 6 Hamiltonians (b) Solid and dotted curves correspond to the [1 0 0] and [1 1 0] crystallographic directions accordingly.
problem from the point of view of the characteristic equation
for the LuttingerKohn Hamiltonian. The equation reects the
possibility of reduction of the Hamiltonian to the simpler form
by using the corresponding unitary transformations. In the
case of the rectangular QW, the wave vector k = (k
x
, k
y
, k
z
)
and energy E are connected via characteristic equation (3) and
therefore all the peculiarities of the energy spectrum for a bulk
semiconductor manifest themselves in the QWenergy spectra.
For a QW grown in the [0 0 1] direction the coupling
between light and spin split-off subbands at = 0 executed
through the operator i(GF)/

2 in the Hamiltonian (1) and

can be seen fromthe characteristic equation (3) written for this
case as
R
1
_
R
2
1
3R
1
R
2
+ 2R
2
_
= 0,
R
1
= (A B)k
2
z
+
1
E,
R
2
= (A + B)k
2
z

1
E.
(23)
The rst factor in (23) gives a dispersion law for heavy
holes and the second one for light and spin split-off holes.
The factorization of the characteristic equation means that
heavy hole states are quantized independently as well as in
the four-dimensional model. This is the reason why the
heavy subbands have the same origin E
n
(0) for both models.
The states of light (l = 3/2 l
z
= 1/2) and spin split-off
(l = 1/2 l
z
= 1/2) holes with the same projection of the
total momentum are tied. The coupling between light and
spin split-off subbands can be omitted if the carrier energy
E is much less than the value of the spinorbit splitting .
It is the case for bulk semiconductors. For nanostructures,
the energy E is found from the determinant equation derived
from the boundary conditions for the WFs and cannot be an
arbitrary small value. Accordingly, the condition E is
not satised, especially for the exited states. The interaction
between light and spin split-off subbands results in repulsion of
the dispersion curves describing these subbands. This feature
of the energy spectrum for a bulk semiconductor is traced in
the QW spectra as a shift of the light subbands in comparison
with the four-dimensional case and is clearly seen in
gure 1(b). Note that for both models the QW depth for
light holes is the same.
It has to be emphasized that the characteristic
equation (3) is invariant for the Hamiltonian (1), and therefore
the interaction between light and spin split-off subbands
is not connected with the boundary conditions or uniform
deformation, and is due to the Hamiltonian (1) nature and
cannot be dropped by any unitary transformation. To prove this
statement we will write the characteristic equation (3) for non-
deformed bulk semiconductor in the spherical approximation
(B =

3D in (2)):
{E (A + B)k
2
]{E
2
+ E[(2A + B)k
2
]
+(A B)(A + 2B)k
4
(A + B)k
2
] = 0.
Here k = (k
x
, k
y
, k
z
) is a wave vector. In this approximation,
the heavy hole subband does not interact with light and spin
split-off subbands at all. It means that the latter can be
considered as a separate subsystem.
In the general case ( ,= 0, B ,=

3D) all three valence

subbands are tied. It can easily be seen that the coupling
between heavy hole and light and spin split-off hole subbands
in the LuttingerKohn Hamiltonian is via non-diagonal matrix
terms proportional to k
i
k
j
. From this follows that the greatest
divergence between dispersion laws for heavy holes given by
both models is at large k, when E . This feature of the
bulk semiconductor spectra is also clearly seen in gure 1(b).
6
Semicond. Sci. Technol. 24 (2009) 025006 V G Belykh and V N Tulupenko
The subband hybridization in a QW, connected with
boundary conditions for WFs, is also determined by non-
diagonal matrix terms in the LuttingerKohn Hamiltonian. In
this case, the coupling of all the subbands emerges from the
determinant equation and is due to the summands proportional
to k
x
and k
y
. Such summands play a role at [[ k
z
. To
estimate k
z
one can use the value E
n
(0) for the corresponding
subband. The numerical calculations, made in [20], show
that the QW energy spectra obtained from different boundary
conditions are in close harmony at [[ _k
z
. Fromthis follows
that the interaction of space-quantized subbands determined
by boundary conditions will manifest in the dispersion law at
[[ k
z
.
In this work, we only analyze bound states in a single QW.
The continuous states can also be considered in a similar way.
In this case, the above-mentioned strong coupling between
light and spin split-off subbands has to lead to different energy
dependences of QW transparencies for light and heavy holes
in the heterostructures with a barrier height W
0
. It has to
be noted that the multi-channel tunneling and scattering were
discussed in [22]. However, the discussion was restricted
by a four-dimensional approximation only, and the inuence
of the spin split-off subband on the transparency of the
heterostructure could not be reviewed.
5. Conclusion
In this work, the problem of wavefunctions for a six-
dimensional LuttingerKohn Hamiltonian describing free
holes in cubic semiconductors is analytically solved in the
effective mass approximation. The derived exact forms of
eigenvectors for a LuttingerKohn Hamiltonian are valid for
both the free and uniformly stressed crystal. The method
used here deserves particular attention. It consists in the
calculation of the reduced adjugate matrix for a Luttinger
Kohn Hamiltonian. Their columns give eigenvectors of
the matrix Hamiltonian without solving the characteristic
equation. The suggested technique can be effectively used
in the perturbation theory for degenerate spectra.
The derived expressions for the WFs of bulk
semiconductors allow one to get exact solutions describing
charge carriers in multi-layered systems such as a single and
tunnel coupled QWs, superlattices, etc. As an example, we got
expressions for the hole WFs in a single QW. Calculation of the
energy spectra of the Si/Si
0.88
Ge
0.12
QW illustrates the theory.
A comparison between spectra obtained in the framework of
our method and derived from the four-dimensional Luttinger
Kohn Hamiltonian allowed us to trace clearly the spinorbit
interaction impact on the formation of the energy spectrum in
a QW. It consists in both a change of dispersion law and a
change of the number of space quantization subbands in the
QW. It is shown that features of energy spectra for a bulk
semiconductor are reected in the QW spectra.
Acknowledgments
The authors thank V Akimov for fruitful discussions. The
work was partly supported by the Ministry of Education and
Science and Basic Research Fund of Ukraine.
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