PHYSICAL REVIEW B VOLUME 54, NUMBER 4 15 JULY 1996-II

k–p method for strained wurtzite semiconductors

S. L. Chuang and C. S. Chang
Department of Electrical and Computer Engineering, University of Illinois at Urbana-Champaign,
1406 West Green Street, Urbana, Illinois 61801
~Received 24 January 1996!
We derive the effective-mass Hamiltonian for wurtzite semiconductors, including the strain effects. This
Hamiltonian provides a theoretical groundwork for calculating the electronic band structures and optical
constants of bulk and quantum-well wurtzite semiconductors. We apply Kane’s model to derive the band-edge
energies and the optical momentum-matrix elements for strained wurtzite semiconductors. We then use the
k•p perturbation method to derive the effective-mass Hamiltonian, which is then checked with that derived
using an invariant method based on the Pikus-Bir model. We obtain the band structure A i parameters in the
group theoretical model explicitly in terms of the momentum-matrix elements. We also find the proper defi-
nitions of the important physical quantities used in both models and present analytical expressions for the
valence-band dispersions, the effective masses, and the interband optical-transition momentum-matrix ele-
ments near the band edges, taking into account the strain effects. @S0163-1829~96!00428-6#

I. INTRODUCTION tracted by fitting the band-edge dispersion curves with those

Wide band-gap semiconductors including GaN, AlN, InN,
and their ternary compounds have recently received consid-
erable attention.1–6 The worldwide competition for fabricat-
ing blue-green laser diodes following the success of high-
brightness blue-green light-emitting diodes and other
applications of these materials for electronic devices gener-
ate an intensive research effort on the growth and character-
ization of the nitride based semiconductors.
Since these group-III nitrides crystallize in the wurtzite
structure when grown in the most common substrates, such
as a sapphire ~0001! substrate, fundamental studies of the
wurtzite band structure play an important role in understand-
ing the electronic and optical properties of GaN based opto-
electronic materials and devices. Although GaN wurtzite
structures were investigated in the 1960s,7,8 most
theoretical9–21 and experimental studies3–5,22 of these wurtz-
ite materials increased dramatically in the 1990s after the
demonstration of the light-emitting diodes using the GaN/
Alx Ga12x N semiconductors.1,2
Full band-structure calculations have been reported for
binary9–14 and ternary18–21 semiconductors with wurtzite
structures. For electronic and optical properties, the band
structure near the direct band edges can be used to under-
stand experimental observations such as the photolumines-
cence spectrum and mobility measurements. The Hamil-
tonian near the band edge of a wurtzite semiconductor has
been derived using an invariant method,7,8 and many of the
band-structure parameters were treated empirically with little
indication of the origin of these parameters. First-principle
calculations may be applied to calculate the band-structure
parameters, the splitting energies (D i s), and the deformation
potentials. Unfortunately, many parameters ~such as the
crystal-field splitting energy, the spin-orbit split-off energies,
the band-edge effective-mass parameters, and especially the
deformation potentials! are not readily available18–21 from
the full band-structure calculations for wurtzite structures.
The band-structure parameters have only recently been ex-
calculated by the more accurate self-consistent full-potential
linearized-augmented plane-wave method within the local-
density-functional approximation.14 Yet, these theoretical pa-
rameters, especially D 1 and D i s, appear to be too big when
they are compared with the experimental data in Ref. 23. On
the other hand, the band structures of zinc-blende semicon-
ductors near the band edge are usually derived using the
k•p method or the Luttinger-Kohn model.24–26 The param-
eters in the Luttinger-Kohn model are clearly defined in
terms of physical quantities, such as momentum-matrix ele-
ments and eigenenergies. In this paper, we present a deriva-
tion of the Hamiltonian matrix for wurtzite structures based
on the k•p method and show the explicit definitions of the
band-structure parameters and interband optical momentum-
matrix elements. Many of the analytical expressions includ-
ing strain effects are derived. Since current GaN heterojunc-
tion structures have a significant amount of strain, these
results will be valuable to researchers in this field. Our pre-
sentation also clarifies some inconsistencies in the earlier pa-
pers, due to ambiguities in the choices of the basis functions
and the change of definitions in the operators used in the
invariant method in different papers.
In Sec. II, we present Kane’s model24 for wurtzite band
structures and define the band-edge parameters, such as the
crystal-field splitting energy and the spin-orbit energy, and
the interband momentum-matrix elements for the x(5y) and
z polarizations, where the z axis is chosen to be the c axis
~0001! of the wurtzite structure. The wurtzite structure, Fig.
1, consists of two interpenetrating hexagonal closely packed
sublattices, offset along the c axis (z axis! by 5/8 of the cell
height c. The sixfold rotation symmetry is used in deriving
some of the fundamental physical parameters. In Sec. III, we
derive the Hamiltonian matrix based on the Luttinger-Kohn
model and find the explicit definitions of the band-structure
parameters. These band-structure parameters are then related
to those parameters A 1 ,A 2 , . . . ,A 6 , used in the Hamiltonian
matrix derived with the invariant method, presented in Sec.
IV. Using the property that these band-structure parameters
are real, we are able to identify the proper choice of the
phase factor in the corresponding set of basis functions and

0163-1829/96/54~4!/2491~14!/$10.00 54 2491 © 1996 The American Physical Society

2492 S. L. CHUANG AND C. S. CHANG 54

operators in the Hamiltonian. In Sec. V, we found that the

six-by-six Hamiltonian can be block diagonalized to two
three-by-three matrices following a unitary transformation of
the basis functions. In Sec. VI, we show analytical expres-
sions for the effective masses near and away from the zone
center and the interband optical-transition matrix elements,
taking into account the strain effects. Numerical examples
for GaN and AlN are shown in Sec. VII and the conclusions
are given in Sec. VIII. We hope that our analysis not only
shows a consistent and clear derivation of the Hamiltonian
for wurtzite crystals, but also stimulates more fundamental
studies and measurements of the band-edge electronic pa-
rameters and optical-transition oscillator strengths.

II. KANE’S MODEL FOR WURTZITE SEMICONDUCTORS

In this section, we use Kane’s model24 to find the band- FIG. 1. A wurtzite crystal consists of two interpenetrating hex-
edge energies and define important physical parameters in- agonal closely packed sublattices, displaced by 5/8 of the c~0001!
cluding the optical momentum-matrix elements. axis. The dashed lines show the boundary of a unit cell.

A. The Hamiltonian matrix elements
The Schrödinger equation for the periodic part u nk(r) of
the Bloch function and the energy E n (k) near the band edge
can be written as24,26
Here, V(r) is the periodic potential, H so accounts for the
spin-orbit interaction, and s i ,i5x,y,z are the Pauli spin ma-
trices, which are defined in Appendix A.
In the set of basis functions near the zone center,

Hu nk~ r! . H 0 1 S
\ 2k 2
1
2m 0 m 0
\
k•p1H so u nk~ r! D u iS↑ & , u 15 2 U ~ X1iY !
A2
↑ ,L u 25 U ~ X2iY !
A2 L
↑ ,

5E n ~ k! u nk~ r! , ~1!
where u 3 5 u Z↑ & ;

U L U L
~4!
p2 ~ X2iY ! ~ X1iY !
H 05 1V ~ r! , ~2! u iS↓ & , u 45 ↓ , u 55 2 ↓ ,
2m 0
A2 A2
\
H so5 ¹V3p• s5H sx s x 1H sy s y 1H sz s z . ~3!
4m 20 c 2 u 6 5 u Z↓ & .

The Hamiltonian matrix can be written in the following form:

~5!
54 k–p METHOD FOR STRAINED WURTZITE SEMICONDUCTORS . . . 2493

where the x-y plane has been used. For example, (x,y) mapping to
a 60° rotation around the z axis (5c axis! leaves the Hamil-
k 6 5k x 6ik y ~6! tonian invariant, and the wave functions u X & and u Y & trans-
and we have used the following definitions for the energies: form to

^ S u H 0 u S & 5E c , 1 A3
u X 8& 5 u X & 1 uY &,
2 2
^ X u H 0 u X & 5 ^ Y u H 0 u Y & 5E v 1D 1 ,

^ Z u H 0 u Z & 5E v , ~7! A3 1
u Y 8 & 52 uX&1 uY &. ~9!
2 2
^ X u H sz u Y & 52iD 2 ,
Therefore,
^ Y u H sx u Z & 5 ^ Z u H sy u X & 52iD 3 ,
3 1
and two Kane’s parameters, P 1 and P 2 , which are related to ^ Y u H 0u Y & 5 ^ Y 8u H 0u Y 8& 5 ^ X u H 0u X & 1 ^ Y u H 0u Y &
4 4
the interband momentum-matrix elements, ~10!

K U UL iS
\ ]
i ]z
Z 5
m0
\ 1
P ,
and we find ^ Y u H 0 u Y & 5 ^ X u H 0 u X & . We also obtain
^ X u H 0 u Y & 50, and ^ S u H 0 u X & 50. The properties
^ S u ] / ] x u X & 5 ^ S u ] / ] y u Y & and ^ Y u H sx u Z & 5 ^ Z u H sy u X & can be
K U UL K U UL
iS
\ ]
i ]x
X 5 iS
\ ]
i ]y
Y 5
m0
\ 2
P . ~8!
derived in a similar manner.

B. Band-edge energies and basis functions

Note that in the original Kane’s model for cubic crystals, the
wave vector k is assumed to be along the z direction, which
is possible due to the cubic symmetry. For wurtzite crystals,
we have to keep all three components of the k vector. In the
derivations of the matrix elements, the sixfold symmetry on
At the zone center, we obtain the doubly degenerate band-
edge energies with their corresponding basis functions from
the eigenvalues and eigenvectors of the Hamiltonian in Eq.
~5! at k x 5k y 5k z 50.

Ec , u iS↑ & , u iS↓ & ,

E 1 5E v 1D 1 1D 2 , u1 , u4 ,

E 2 5E v 1
D 1 2D 2
2
1 AS D 1 2D 2
2 D 2
12D 23 , au 2 1bu 6 , bu 3 1au 5 , ~11!

E 3 5E v 1
D 1 2D 2
2
2 AS D 1 2D 2
2 D 2
12D 23 , bu 2 2au 6 , 2au 3 1bu 5 ,

where bands from top to bottom can be labeled as heavy-hole ~HH!,

light-hole ~LH!, and crystal-field split-off hole ~CH! bands,
E2 A2D 3 respectively. We can relate these energies to the crystal-field
a5 , b5 ~12! split energy, D cr , and the spin-orbit split-off energy, D so , by
A E 2 12D 23
2
AE 22 12D 23
and the reference energy has been set at E v 50 in ~12!, for 1
convenience. The band-edge energies can also be described D 1 5D cr , D 2 5D 3 5 D so . ~13!
3
by considering the following simplified case. If without the
spin-orbit interaction effects, D 2 5D 3 50, we have The energy splittings E 1 2E 2 and E 1 2E 3 are measured27
E 1 5E 2 5D 1 , and E 3 50 ~for a positive D 1 ), as shown in from the differences between the interband optical-transition
Fig. 2~a!. When we include a nonvanishing D 2 5D 3 to take energies,
into account the spin-orbit interaction, Fig. 2~b! shows the
energy splittings. For GaN, D 1 is positive, the top valence-
band energy is E 1 , and the band-gap energy is
E c 2E 1 5E g . Therefore, the conduction-band edge energy is
E 1 2E 2 5
1
2
S
D cr1D so2 A 8
~ D cr1D so! 2 2 D crD so ,
3
D
S D
E c 5E g 1D 1 1D 2 , measured from the reference energy
E v 50 of GaN. The band-edge energies are summarized in
Fig. 2~b!. The three bands are labeled according to their zone
E 1 2E 3 5
1
2
D cr1D so1 A 8
~ D cr1D so! 2 2 D crD so ,
3
center wave functions. In general, if D 1 .D 2 .0, the three ~14!
2494 S. L. CHUANG AND C. S. CHANG 54

FIG. 2. The band-edge energies ~a! without

spin-orbit interaction (D 2 5D 3 50) and ~b! with
spin-orbit interaction (D 2 5D 3 Þ0) for GaN
wurtzite semiconductor. The corresponding band-
edge energies are also listed.

which then determine the values of D cr and D so . Since the \ 2 ~ k 2x 1k 2y ! \ 2 k 2z

solutions are symmetric with respect to these two param- E ~ k! 5E c 1 1 . ~17!
2m te 2m ze
eters, extra procedures such as measuring the polarization
selection rules in the optical transitions from the conduction Then, we obtain the Kane’s parameters,
band to the three valence bands or the theoretical approach to
calculate the full valence-band structures are needed to de-
termine these parameters. Note that in the above two equa-
tions, Eqs. ~13! and ~14!, the cubic approximation @Eq. ~36!#
P 21 5
\2 m0
S
2m 0 m ze
21 D
~ E g 1D 1 1D 2 !~ E g 12D 2 ! 22D 23
~ E g 12D 2 !
,

has been used. A reported theoretical value14 of 72.9 meV

for D cr of GaN seems to be too big compared with the avail-
able experimental data ranging from the commonly used
P 22 5 S
\2 m0
2m 0 m te
21 D
E g @~ E g 1D 1 1D 2 !~ E g 12D 2 ! 22D 23 #
~ E g 1D 1 1D 2 !~ E g 1D 2 ! 2D 23
,

value27 of 22 meV to the recently reported value23 of 10 ~18!

meV. which are related directly to the optical momentum-matrix
On the other hand, for AlN, D 1 is negative, the top va- elements in Eq. ~8!.
lence band is E 2 , and the conduction-band energy is
E c 5E g 1E 2 measured from the reference energy E v of AlN. III. THE k–p METHOD
The valence bands from top to bottom are CH, LH, and HH, FOR STRAINED WURTZITE SEMICONDUCTORS
respectively.
When a few bands are close to each other in energy lev-
C. Optical momentum-matrix elements els, the perturbation theory for degenerate bands has to be
used. An improved method is the so-called Löwdin’s pertur-
The determinant of the 838 matrix gives the energy dis- bation method,28,26 which provides the Hamiltonian to the
persion relation second order in the k•p contributions.
05det~ H 838 2EI 838 !
A. General formulation
5 $ 2 ~ E c 2E 8 !~ E v 1D 1 1D 2 2E 8 !
We write the total Hamiltonian as26
3 @~ E v 1D 1 2D 2 2E 8 !~ E v 2E 8 ! 22D 23 #
Hu k~ r! 5E ~ k! u k~ r! ,
1 @~ E v 1D 1 2E 8 !~ E v 2E 8 ! 2D 23 # P 22 ~ k 2x 1k 2y !
\ 2k 2
1 ~ E v 1D 1 1D 2 2E 8 !~ E v 1D 1 2D 2 2E 8 ! P 21 k 2z % 2 , H5H 0 1 1H so1H 8 , ~19!
2m 0
~15!
where
where E 8 5E2(\ k /2m 0 ). If we focus on the eigenvalue
2 2

near the conduction-band edge with a small k value, we find \

H 85 k•P,
from Eq. ~15! the conduction-band dispersion relation, m0

\ 2k 2 ~ E g 1D 1 1D 2 !~ E g 1D 2 ! 2D 23 \
E ~ k! 5E c 1 1 P5p1 s3¹V. ~20!
2m 0 E g @~ E g 1D 1 1D 2 !~ E g 12D 2 ! 22D 23 # 4m 0 c 2
3 P 22 ~ k 2x 1k 2y ! It is noted that the last term in P is usually neglected for
simplicity.8,26 The band-edge wave function can be written
~ E g 12D 2 ! as
1 P 21 k 2z , ~16!
~ E g 1D 1 1D 2 !~ E g 12D 2 ! 22D 23
A B
which can also be written in terms of the transverse and u k~ r! 5 (j a j 8~ k! u j 80~ r! 1 (g a g~ k! u g 0~ r! ~21!
longitudinal effective masses. 8
54 k–p METHOD FOR STRAINED WURTZITE SEMICONDUCTORS . . . 2495

and we choose the six valence-band wave functions, Using Löwdin’s method,28 the six-by-six Hamiltonian
$ u 1 ,u 2 , . . . ,u 6 % in Eq. ~4!, as the bases for the states of matrix for the valence bands can be written as the sum of a
interest ~called class A), and all other states of no interest are band-edge contribution and a k-dependent contribution.
called class B.
21 H 636,j j 8 ~ k! 5H 636,j j 8 ~ k50 ! 1D j j 8 ~23!
u u 1& 5 u ~ X1iY ! ↑ & ,
A2 and the k-dependent matrix is
1
u u 2& 5 u ~ X2iY ! ↑ & ,
A2 D j j 85 ( ab
D j j8k ak b ,
a,b
u u 3 & 5 u Z↑ & ,

u u 4& 5
1
A2
u ~ X2iY ! ↓ & , ~22! ab
D j j85
\2
F
d d 1
2m 0 j j 8 ab (g
B b

m 0 ~ E 0 2E g !
a
p aj g p g j 8 1 p bj g p g j 8
G , ~24!

21
u u 5& 5 u ~ X1iY ! ↓ & , where the indices j, j 8 51,2, . . . , 6PA, g PB, and
A2 a , b 5x,y,z. The band-edge Hamiltonian matrix has been
u u 6 & 5 u Z↓ & . obtained from Kane’s model,

3 4
E v 1D 1 1D 2 0 0 0 0 0
0 E v 1D 1 2D 2 0 0 0 A2D 3
0 0 Ev 0 A2D 3 0
H 636 ~ k50 ! 5 . ~25!
0 0 0 E v 1D 1 1D 2 0 0
0 0 A2D 3 0 E v 1D 1 2D 2 0
0 A2D 3 0 0 0 Ev

B. The D matrix in the z X‹, z Y‹, and z Z‹ bases

First, we use a method similar to that of the Luttinger-Kohn paper25 to define a few fundamental band-structure parameters,
L 1 , L 2 , M 1 , M 2 , M 3 , N 1 , and N 2 . The 333 matrix with components, D i j ,i, j5X,Y ,Z, can be written in the following
form:

D 333 5 F L 1 k 2x 1M 1 k 2y 1M 2 k 2z
N 1k xk y
N 2k xk z
N 1k xk y
M 1 k 2x 1L 1 k 2y 1M 2 k 2z
N 2k yk z
N 2k xk z
N 2k yk z
M 3 ~ k x 1k 2y ! 1L 2 k 2z
2
G uX&
uY &,
uZ&
~26!

where we have defined the band-structure parameters, which

are similar to the Luttinger-Kohn parameters g 1 , g 2 , and
g 3 for zinc-blende structures,
M 15
\2
2m 0
11 S B
2py py
(g m 0~ EX0g2Eg Xg ! D
L 15
\2

2m 0 S
11
B
2p Xx g p gx X
(g m 0~ E 0 2E g ! D 5
\2
2m 0 S
11
B
2 p xY g p xg Y
(g m 0~ E 0 2E g ! D ,

5
\2
2m 0
11 S B
2p y p y
(g m 0~ EY0g2Eg Yg ! D ,
M 25
\2
2m 0
11 S B
2pz pz
(g m 0~ EX0g2Eg Xg ! D
L 25
\2
2m 0 S
11
B
2p Zz g p gz Z
(g m 0~ E 0 2E g ! D , 5
\2
2m 0 S
11
B
2 p zY g p zg Y
(g m 0~ E 0 2E g ! D , ~27!
2496 S. L. CHUANG AND C. S. CHANG 54

M 35
\2
2m 0
11 S B
2p x p x
(g m 0~ EZ0g2Eg Zg ! D L 1 2M 1 5N 1 .

The full Hamiltonian, H5H 636 (k50)1D 636 , can be

~30!

S D
B written as
\2 2p y p y
5 11 (g m 0~ EZ0g2Eg Zg ! ,

3 4
2m 0 F 2K * 2H * 0 0 0 u u 1&
2K G H 0 0 D u u 2&

\2
B
p Xx g p gy Y 1p Xy g p xg Y 2H H* l 0 D 0 u u 3&
N 15
m 20 (g ~ E 0 2E g !
, H5
0 0 0 F 2K H u u 4&
,

0 0 D 2K * G 2H * u u 5 &
B B 0 D 0 H* 2H l u u 6&
\2 p Xx g p gz Z 1p Xz g p gx Z \2 p Yy g p gz Z 1p zY g p gy Z
N 25
m 20 (g ~ E 0 2E g !
5
m 20 (g ~ E 0 2E g !
, ~31!
where

where p Xy g 5 ^ X u p y u g & , etc., and p y 5(\/i)( ] / ] y) is the y F5D 1 1D 2 1l1 u ,

component of the momentum operator.
G5D 1 2D 2 1l1 u ,

C. The six-by-six Hamiltonian matrix \2

in the bases ˆu 1 ,u 2 , . . . ,u 6 ‰
l5 @ A k 2 1A 2 ~ k 2x 1k 2y !# ,
2m 0 1 z
Using the results in Sec. III B, the D 636 matrix in the
bases $ u 1 ,u 2 , . . . ,u 6 % can be easily derived using the matrix \2
u5 @ A k 2 1A 4 ~ k 2x 1k 2y !# ,
elements, D XX , D XY , D XZ , etc. in Eq. ~26!, 2m 0 3 z
~32!

3 4
D 11 21 2D *
D* \2
23
K5 A ~ k 1ik y ! 2 ,
D 21 D 11 D 23 0 2m 0 5 x
2D 23 D *
23 D ZZ \2
D 636 5 , H5 A ~ k 1ik y ! k z ,
D 11 D 21 D 23 2m 0 6 x
* 2D 23
*
D5 A2D 3 .
0 D 21 D 11
23 2D 23
D* D ZZ
We obtain the relations between the band-structure param-
~28!
eters derived using the k•p method and the more commonly
used A i parameters in the Pikus-Bir model,
where the whole matrix can be expressed by using only four
distinctive matrix elements, \2 \2 \2
A 5L 2 , A 5M 3 , A 5M 2 2L 2 ,
2m 0 1 2m 0 2 2m 0 3

D 115 S L 1 1M 1
2 D
~ k 2x 1k 2y ! 1M 2 k 2z , \2
A 5
2m 0 4
L 1 1M 1
2
2M 3 ,
\2 N1
A 5 ,
2m 0 5 2
\2
A 5
~33!
N2
2m 0 6 A2
.

Note that there is a minus sign in front of all the K terms in

D ZZ 5M 3 ~ k 2x 1k 2y ! 1L 2 k 2z ,
Eq. ~31! and we do not have a factor of i in the definition of
the H terms compared with those used in Refs. 7 and 14. We
believe that our results are consistent with the fact that both
1
D 2152 @~ L 1 2M 1 !~ k 2x 2k 2y ! 12iN 1 k x k y # A 5 and A 6 are real constants and that they agree with our
2 results to be derived in Sec. IV, using the invariant method,
1 which is the method used by Pikus and Bir. Fortunately, due
52 N 1 ~ k x 1ik y ! 2 , ~29! to cancellations, these sign changes and the i factor do not
2 affect the band-structure dispersion relation, which was
used14,15 to fit the more exact band structures to extract these
band-edge parameters. They may affect the relative phases of
1 the band-edge wave functions, though.
D 235 N 2 ~ k x 1ik y ! k z ,
A2 The strain effects can be easily included by the same sym-
metry consideration and a straightforward addition of corre-
sponding terms:
and it can be shown ~see Appendix B! from symmetry con-
sideration that k a k b → e ab ,
54 k–p METHOD FOR STRAINED WURTZITE SEMICONDUCTORS . . . 2497

with the deformation potentials, D 1 ,D 2 , . . . ,D 6 , at the cor- stants. The general strain-stress relation ~Hooke’s Law! for
responding positions of A 1 ,A 2 , . . . ,A 6 . the hexagonal crystal can be found in Ref. 29.

F5D 1 1D 2 1l1 u ,
IV. THE INVARIANT METHOD
G5D 1 2D 2 1l1 u , FOR THE EFFECTIVE-MASS HAMILTONIAN

Using the Hamiltonian for a strained wurtzite structure

\2
l5 @ A k 2 1A 2 ~ k 2x 1k 2y !# 1l e , based on the symmetry consideration, we write
2m 0 1 z

l e 5D 1 e zz 1D 2 ~ e xx 1 e y y ! ,
\2
u5 @ A k 2 1A 4 ~ k 2x 1k 2y !# 1 u e ,
2m 0 3 z
u e 5D 3 e zz 1D 4 ~ e xx 1 e y y ! ,
\2
K5 A ~ k 1ik y ! 2 1D 5 e 1 ,
2m 0 5 x
\2
H5 A k ~ k 1ik y ! 1D 6 e z1 ,
2m 0 6 z x
D5 A2D 3 ,
where
e 6 5 e xx 62i e xy 2 e y y ,
e z6 5 e zx 6i e yz .
It should be pointed out that under the cubic
approximation,8,14 the following relations hold for the pa-
rameters A i s and D i s:
A 1 2A 2 52A 3 52A 4 , A 3 14A 5 5 A2A 6 , D 2 5D 3 ,
D 1 2D 2 52D 3 52D 4 , D 3 14D 5 5 A2D 6 .
Therefore, only five band-structure parameters, such as A 1 ,
A 2 , A 5 , D 1 , and D 2 , and three deformation potentials are
necessary for the calculation of the valence-band structures.
The cubic approximation idea is based on the similarity be-
tween the wurtzite structure and the cubic crystal. The above
relations are derived8 if we map the c ~0001! axis to the z 8
axis along the (111) direction and set the x 8 and y 8 axes
along the @ 112 # and @ 110# directions, respectively, in the
coordinate system. It has also been found8,14 that a seventh
coefficient A 7 for the linear k terms vanishes; therefore, we
discard it at the beginning and keep only the quadratic terms
of k, in addition to the band-edge energy terms.
For a strained-layer wurtzite crystal pseudomorphically
grown along the ~0001! (z axis! direction, the strain tensor
e% has only the following nonvanishing diagonal elements:
a 0 2a
e xx 5 e y y 5 , 2 ~ H * 2 @ J z J 1 # 1H2 @ J z J 2 # ! ,
a
H5D 1 J 2z 1D 2 J z s z 1D ~ J 1 s 2 1J 2 s 1 !
\2
1 @~ A 1 1A 3 J 2z ! k 2z 1 ~ A 2 1A 4 J 2z !~ k 2x 1k 2y !
2m 0
~34! 2A 5 ~ J 21 k 22 1J 22 k 21 ! 22A 6 k z ~@ J z J 1 # k 2 1 @ J z J 2 # k 1 !#
1 ~ D 1 1D 3 J 2z ! e zz 1 ~ D 2 1D 4 J 2z !~ e xx 1 e y y !
2D 5 ~ J 21 e 2 1J 22 e 1 ! 22D 6 ~@ J z J 1 # e z2 1 @ J z J 2 # e z1 ! ,
~38!
where
1
J 65 ~ J x 6iJ y ! ,
A2
1
s 6 5 ~ s x 6i s y ! , ~39!
2
~35!
2 @ J z J 6 # 5J z J 6 1J 6 J z ,
and we have specified the bases, $ Y 11 , Y 10 , and Y 121 % , with
the operator matrices, J x , J y , J z , and the Pauli spin matrices
explicitly defined in Appendix A. It should be noted that
~36! because of the changes in the basis functions involving
changes of signs and phase factors in early and recent papers,
confusion occurred in deriving the Hamiltonian matrix.
Since the previous derivations for the wurtzite Hamiltonian
were based on the invariant method, the sign and the phase
factor in front of the A 5 and A 6 ~or the H and K terms! were
arbitrarily chosen as long as the Hamiltonian stays Hermit-
ian. A consistent approach is to derive the Hamiltonian using
the k•p method, as shown in Sec. III.
In writing the Hamiltonian, we have kept in mind that the
band-structure parameters A i ,i51,2,3, . . . ,6, are all real
numbers, following our definitions using the k•p method.
The Hamiltonian ~38! can also be simplified to the following
form:
H5 ~ D 1 1 u ! J 2z 1D 2 J z s z 1l
1D ~ J 1 s 2 1J 2 s 1 ! 2 ~ K * J 21 1KJ 22 !
~40!

2C 13 where l, u , K, and H are the same as those defined in Eq.

e zz 52 e , ~37! ~34!.
C 33 xx In the following bases, $ Y 11↑, Y 10↑, Y 121 ↑, Y 11↓,
where a 0 and a are the lattice constants of the substrate and Y 10↓, Y 121 ↓ % , the full six-by-six Hamiltonian matrix can be
the layer material, and C 13 and C 33 are the stiffness con- written as
2498 S. L. CHUANG AND C. S. CHANG 54

3 4
F 2H * 2K * 0 0 0 u Y 11↑ & ~ 5 u u 1 & )
2H l H* D 0 0 u Y 10↑ & ~ 5 u u 3 & )
2K H G 0 D 0 u Y 121 ↑ & ~ 5 u u 2 & )
H5 . ~41!
0 D 0 G 2H * 2K * u Y 11↓ & ~ 5 u u 5 & )
0 0 D 2H l H* u Y 10↓ & ~ 5 u u 6 & )
0 0 0 2K H F u Y 121 ↓ & ~ 5 u u 4 & )

This result, when written in the same order of the bases where k x 1ik y 5k t exp(i f ) has been used.
$ u 1 ,u 2 , . . . ,u 6 % , gives an identical result as that in Eq. ~31!, First, it is easy to see that we can remove the f
which was derived from the second-order k•p method taking dependence in the matrix elements by introducing
the symmetry of wurtzite crystals into consideration. the bases, $exp(2i3 f /2) u Y 11↑ & , exp(i f /2) u Y 121 ↑ & ,
It should be pointed out that some sign changes in the exp(2i f /2) u Y 10↑ & , exp(i3 f /2) u Y 121 ↓ & , exp(2i f /
choice of bases are possible, such that the original definitions 2) u Y 11↓ & , exp(i f /2) u Y 10↓ & % . By pairing the bases $ u 1 ,u 4 % ,
of the K and H terms of Pikus and Bir can still be used. For $ u 2 ,u 5 % , and $ u 3 ,u 6 % , we form the bases u 1 & , u 2 & , u 3 & ,
example, using $ 2u 1 ,u 2 ,iu 3 ,u 4 ,2u 5 ,iu 6 % , we find a sign u 4 & , u 5 & , and u 6 & by using the basis transformation, u i &
change in front of K and an extra factor of i in both H and 5ST i j u j , where the T matrix is defined as
D. In this set of bases, the complete Hamiltonian matrix
differs from the original form in Ref. 8, only by an extra i

3 4
a* 0 0 a 0 0
factor in front of D. We believe that our formulation gives
consistent results based on both the Luttinger-Kohn model 0 b 0 0 b* 0
and the invariant method. 0 0 b* 0 0 b
T5 , ~43!
V. BLOCK-DIAGONALIZATION
a* 0 0 2a 0 0
AND THE VALENCE-BAND DISPERSIONS 0 b 0 0 2b* 0
The full six-by-six Hamiltonian matrix can be block di- 0 0 2b* 0 0 b
agonalized following a similar procedure26,30 to that of the
where
zinc-blende structure. We note that the off-diagonal terms
such as K and H contain the f dependence and write
1 1
\2 a5 e i ~ 3 p /413 f /2! , b5 e i ~ p /41 f /2! . ~44!
K5K t e 2 f , K t 5 A k2 ; A2 A2
2m 0 5 t
\2
H5H t e i f , H t5 A kk , ~42! The Hamiltonian matrix is then block diagonalized,
2m 0 6 t z H 8 5UHU † 5T * HT t ,

3 4
F Kt 2iH t 0 0 0
Kt G D2iH t 0 0 0
iH t D1iH t l 0 0 0
H 85 , ~45!
0 0 0 F Kt iH t
0 0 0 Kt G D1iH t
0 0 0 2iH t D2iH t l

where the superscript † means taking both transpose ~super- VI. ANALYTICAL EXPRESSIONS
script t) and complex conjugate (*). The transformation FOR THE EFFECTIVE MASSES
matrix26 for the components of the wave functions is AND OPTICAL MOMENTUM-MATRIX ELEMENTS
U5T * . By writing the upper-left Hamiltonian as H U and the The effective masses along the transverse and longitudi-
lower-right Hamiltonian as H L , we find the relation nal directions can be derived as follows:
H U 5(H L ) * 5(H L ) t . ~i! Near the zone center (k approaches zero!, we keep
54 k–p METHOD FOR STRAINED WURTZITE SEMICONDUCTORS . . . 2499

TABLE I. Normalized inverse effective masses of the heavy-hole ~HH!, light-hole ~LH!, and crystal-field
split hole ~CH! bands along the c axis ~5 z axis! and transverse (t) to the c axis.

Valence energy m 0 /m z m 0 /m t

Near the band edge (k→0)

E 1 ~HH band! 2(A 1 1A 3 ) 2(A 2 1A 4 )
E 2 ~LH band!
F S DG
2 A11
E022le
E022E03
A3 F S DG
2 A21
E022le
E022E03
A4

E 3 ~CH band!
F S DG
2 A11
E032le
E032E02
A3 F S DG
2 A21
E032le
E032E02
A4

Far away from the band edge (k is large!

E 1 ~HH band! 2(A 1 1A 3 ) 2(A 2 1A 4 2A 5 )
E 2 ~LH band! 2(A 1 1A 3 ) 2(A 2 1A 4 1A 5 )
E 3 ~CH band! 2A 1 2A 2

only terms of up to the second order in k and find ~for a finite the strain effects in Tables I and II are simple and useful,
D i ,i51,2,3) where E 01 , E 02 , and E 03 , are the band-edge energies, E 1 ,
E 2 , E 3 in Eq. ~46!, evaluated at k50,
E 1 5F,
E 01 5D 1 1D 2 1 u e 1l e ,

E 25
G1l
2
1 AS G2l
2 D 2
1D 2 , ~46! E 02 5
D 1 2D 2 1 u e
2
1l e 1 AS D 1 2D 2 1 u e
2 D 2
12D 23 ,
~47!

E 35
G1l
2
2 AS G2l
2 D 2
1D 2 .
E 03 5
D 1 2D 2 1 u e
2
1l e 2 AS D 1 2D 2 1 u e
2 D 2
12D 23 .

The band-edge effective masses along the longitudinal We also redefine Eq. ~12! to include the strain effects,
(z5c axis! and the transverse (x or y) directions can then be
obtained and are tabulated in Table I. Using the band-edge E 02 2l e
wave functions ~11!, we also obtain the momentum-matrix a5 ,
elements in Table II for the optical transition from the con-
A~ E 02 2l e ! 2 12D 23
duction band edge to the three valence-subband edges ~C-
HH, C-LH, and C-CH transitions labeled as E 1 , E 2 , and A
2D 3
b5 , ~48!
E 3 , respectively!, when the optical polarization is parallel or A ~ E 2 2l e ! 2 12D 23
0
perpendicular to the c axis. Our analytical results including
and it is straightforward to show that
TABLE II. Strain-dependent interband momentum-matrix ele-
ments z^ S u ê•pu v i & z2 for ê polarizations along the c axis ~5z) and E 02 2l e E 03 2l e
a 25 0, b 25 ,
perpendicular to the c axis. The band-edge wave functions v i are E 02 2E 3 E 03 2E 02
listed in Eq. ~11!. Here, the energy parameters for the interband
transition elements are related to Kane’s parameters, P 1 and P 2 in which are used in Tables I and II.
Eq. ~18!, by E pz 5(2m 0 /\ 2 ) P 21 and E px 5(2m 0 /\ 2 ) P 22 . Note that The conduction-band edge has a hydrostatic energy shift,
a 2 1b 2 51; a and b are defined in Eq. ~48!. P ce ,

Valence energy êi c axis ê' c axis E c 5E 0v 1D 1 1D 2 1E g 1 P c e ,

E 1 ~HH band! 0 m0
E P c e 5a cz e zz 1a ct ~ e xx 1 e y y ! . ~49!

S D S D
4 px
E 2 ~LH band! m0 m 0
b2 E a2 E For a GaN layer sandwiched between two thick
2 pz 4 px Al x Ga 12x N layers, the strain is compressive in nature, since
E 3 ~CH band!
a2 S D
m0
E
2 pz
b2 S D
m0
E
4 px
the lattice constant a of the GaN layer before deformation is
larger than the lattice constant a 0 of Al x Ga 12x N layers.
Therefore, e xx is negative, and the band-edge shifts will be
Sum m0 m0
E E positive for the conduction band and negative for the top
2 pz 2 px valence bands. The net band-gap shift is determined by
2500 S. L. CHUANG AND C. S. CHANG
E c 2E 01 5E g 1 P c e 2 ~ u e 1l e ! ,
and it can be compared with the lowest band-edge transition
energy ~A line! of the photoluminescence spectrum, with an
exciton correction energy of about 28 meV. Similarly,
E c 2E 02 and E c 2E 03 with the same exciton correction can be
used to compare with the transition energies of the B and
C lines in the photoluminescence spectrum.
~ii! Away from the zone center, as k approaches a big
number, we can ignore D 2 and D 3 ; the rest of the Hamil-
tonian has analytical solutions:
E 1 5F 8 2K t ,
1
E 2 5 @ F 8 1K t 1l1 A~ F 8 1K t 2l ! 2 18H 2t # ,
2
1
E 3 5 @ F 8 1K t 1l2 A~ F 8 1K t 2l ! 2 18H 2t # ,
2 FIG. 3. Interband energies calculated for the transitions between
where F 8 5D 1 1l1 u . Using the above expressions, the
valence-band effective masses away from the zone center
can be obtained analytically and are tabulated in Table I.
Note that in the special case of D 2 5D 3 50, these analytical
effective masses are the exact solutions of the three-by-three
Hamiltonians H U and H L . The above analysis also explains
the difference between the expressions for the effective
masses used in Refs. 8 and 14.
VII. NUMERICAL EXAMPLES
For a special case, if we ignore the anisotropic property of
the wurtzite crystals, we can assume that a cz 5a ct 5a c .
Since the experimental data only provide the total band-gap
shift as a function of an externally applied pressure, only the
total value for the interband deformation potential, a, is re-
ported. Theoretically, the hydrostatic deformation potentials
a5 ] E g / ] (lnV)5ac2av ~interband!, a c ~conduction band!,
a v ~valence band!, and the shear deformation potential, b,
have been used for zinc-blende structures. Possible rules for
the partition ratio, u a c /a u and u a v /a u , are used based on
different theories. Note that the common convention that a
and a c are negative and a v is positive is used. For wurtzite
structure, the parameters, D 1 and D 2 , play similar roles23 as
the hydrostatic deformation potential, a v ; while D 3 and D 4
play similar roles as the shear deformation potential, b, of
cubic crystals. Various values of a for GaN, such as13,22
27.8, 29.2, and 211.8 eV have been reported. A set of
parameters, using a528.16 eV, a c 50, D 1 5D 2 58.16 eV,
D 3 5D 4 523.71 eV, D 1 510 meV, D 2 56.2 meV, and
D 3 55.5 meV have been used23 to fit experimental data col-
lected from a few samples for temperatures lower than 10 K.
Note that these parameters were obtained by a linearization
of the valence-band-edge energies with respect to strain. We
have used the same parameters to calculate the transition
energies ~with exciton corrections! for the A-line, B-line, and
C-line interband transitions in the photoluminescence spec-
trum using the exact expressions, ~47! and ~49!, instead of
the linearization formulas. The results are shown as the
dashed lines in Fig. 3, while the data points collected in
Ref. 23 are shown as symbols. We have used
54
~50!
~51!
the conduction band E c and the HH, LH, and CH bands, or called
A, B, and C lines. The symbols are experimental data from GaN
samples at temperatures below 10 K collected in Ref. 23. The solid
lines are calculated using the parameters in Table III in expressions
in Eq. ~47! for E 01 , E 02 , and E 03 , and E c in Eq. ~49! with an exciton
energy (E ex'0.028 eV! correction @ E g ~10 K!2E ex'3.471 eV#.
The dashed lines are calculated using the same equations with pa-
rameters taken from Ref. 23.
e xx 52 @ C 111C 1222(C 213/C 33) # 21 T and T is the magnitude
of the equivalent in-plane compressive stress in kbar. It is
noted that the fit is not unique, since the roots for D cr and
D so are symmetric, as can be seen from Eqs. ~14!. It is usu-
ally believed that D cr>D so53D 2 ; and D cr522 meV,
D so511 meV, have been used. These values affect the mag-
nitudes of E 01 , E 02 , E 03 , and the polarization selection rules
for optical transitions between the conduction band and the
LH (E 02 ) and CH (E 03 ) valence bands. We have varied the
parameters using D 1 516 meV, D 2 5D 3 54 meV and found
that our fit with the data in Fig. 3 is within 2 meV. Our
parameters will not reverse the polarization selection rule
compared with previous report,27 while the D i parameters of
Ref. 23 will have different polarization selection rules for the
B and C lines of the photoluminescence spectrum from those
in Ref. 27. More experimental data on the polarization selec-
tion rules, especially near the B and C lines of the interband
transitions, are required to resolve this issue. We then
changed the deformation potentials: a c 50.5a524.08 eV,
D 1 50.7 eV, D 2 52.1 eV, D 3 51.4 eV, and D 4 520.7 eV,
and obtain the solid lines in Fig. 3. These parameters satisfy
the cubic approximation, D 1 2D 2 52D 3 52D 4 . There are
few reports on the experimental values of a c and D i s, since
these parameters cannot be independently measured so far.
The above values are of the same magnitudes as the hydro-
static and shear deformation potentials of the other III-V
zinc-blende crystals.
In Figs. 4~a! and ~b!, we plot the band-edge energy shifts
for the conduction band and the three valence bands as a
function of the in-plane compressive strain up to a strain
value of a magnitude 0.01 ~or one percent!. Note that we use
the convention e xx to be negative for a biaxial compression
case. One percent of compressive strain is the amount of the
54 k–p METHOD FOR STRAINED WURTZITE SEMICONDUCTORS . . .
FIG. 4. Strain effects on ~a! the conduction- and ~b! the valence-
band energy shifts are illustrated based on our model and the par-
tition rules for the hydrostatic deformation potentials. Note that the
band-gap energy E c 2E 1 increases linearly with the in-plane com-
pressive strain.
in-plane strain in a GaN quantum well sandwiched between
two Al x Ga 12x N layers with an aluminum mole fraction
x.0.4.
In Fig. 5, we show the band-edge valence-band structure
of a 21% compressively strained GaN wurtzite crystal. The
valence-band energy is plotted as a two-dimensional function
of k t ~5k x or k y ) and k z . The effective-mass parameters,
A i s, and the energy splitting parameters, D i s, have been
calculated by fitting the more accurate electronic band struc-
tures calculated using first principles.14 Here, we use the
same effective-mass parameters as in Ref. 14 and the defor-
mation potentials from our fit in Fig. 3. All parameters are
listed in Table III. It should be noted that more theoretical
and experimental work is needed to determine all these pa-
rameters consistently. The parameters listed in Table III can
only serve as a guide for our theoretical modeling. Our cho-
sen set of parameters have been used to fit the data in Fig. 3
very well. The bulk valence-band structure for an unstrained
GaN wurtzite crystal has been shown in Fig. 1~a! of Ref. 17
with the same set of parameters. A comparison between Fig.
5 and the unstrained valence-band structure shows that the
strain effects shift the HH and LH band edges by an almost
equal amount, and shift the CH band away from the zone
center.
The difference in symmetry between the wurtzite and
zinc-blende structures causes some fundamental differences
in their electronic and optical properties. The degeneracy be-
tween the heavy-hole and light-hole bands at the zone center
(G point! for the zinc-blende structure is broken for the
2501
FIG. 5. Valence-band dispersions for an unstrained a21% com-
pressively strained GaN wurtzite crystal. The vertical axis is the
valence-band energy and the horizontal axes are the transverse k x
and longitudinal k z 5c~0001! axes.
wurtzite structure. For a zinc-blende layer grown along the
~001! direction with a compressive strain, the deformation
potentials lift the HH band up and reduce its in-plane effec-
tive mass. However, for a wurtzite layer grown along the c
axis, the compressive strain shifts both the HH and LH bands
by almost the same amount and the in-plane effective masses
remain almost the same as those in the unstrained case. The
polarization selection rules for the conduction band to the
light-hole band are also changed. For the zinc-blende struc-
ture, the dominant C-LH transitions are TM polarization
~along the growth axis!. However, for the wurtzite structure,
TE polarization is favored for the C-LH transitions.
In Fig. 6, the band-edge hole effective masses of a biaxial
compressively strained GaN along the longitudinal (z) and
transverse (t) directions listed in Table I are calculated as a
function of the magnitude of the in-plane compressive strain.
For example, in the absence of strain, the band-edge effec-
tive masses are
m zhh/m 0 51.10, m thh/m 0 50.27,
m zlh/m 0 50.60, m tlh/m 0 50.30,
m zch/m 0 50.17, m tch/m 0 50.77.
From Figs. 5 and 6, we can see that the HH and LH bands
near the band edges have very similar effective masses in the
k t direction. However, in the k z direction, HH has a heavier
effective mass than that of the light hole ~both masses are
heavy!. On the other hand, far away from the zone center, the
HH band has a heavier effective mass than that of the LH
2502 S. L. CHUANG AND C. S. CHANG 54

TABLE III. Physical parameters for GaN and AlN.

Parameter GaN AlN

Lattice constanta–c ~Å!

a 3.1892 3.112
c 5.1850 4.982
Energy parametersa–f
E g ~eV! at 300 K 3.44 6.28
D 1 5D cr ~meV! 16 ~this work! -58.5 f
10 d
22 e
D so ~meV! 12 ~this work!
11 e
D 2 5D so/3 ~meV! 4 ~this work! 6.80 f
6.2 d
3.7 e
D 3 ~meV! 4 ~this work! 6.80 f
5.5 d
3.7 e
Conduction-band effective masses f
m ze /m 0 0.20 0.33
m te /m 0 0.18 0.25
Valence band effective-mass parameters f
A1 -6.56 -3.95
A2 -0.91 -0.27
A3 5.65 3.68
A4 -2.83 -1.84
A5 -3.13 -1.95
A6 -4.86 -2.91
Deformation potentials ~eV!
a ~interband! -8.16 e
a c 50.5a -4.08 ~this work!
D1 0.7 ~this work!
D2 2.1 ~this work!
D3 1.4 ~this work!
D4 -0.7 ~this work!
Elastic stiffness constantsa,b (1011 dyn/cm 2 )
C 13 15.8 12.0
C 33 26.7 39.5
a
Reference 31.
b
Reference 32.
c
Reference 33.
d
Reference 23.
e
Reference 27.
f
Reference 14.

band along the k t direction, and they have similar effective
masses in the k z direction. Since D 2 and D 3 are small, the
band structures appear to be dominated by the features de-
termined by the effective masses away from the zone center.
This suggests that for a GaN quantum-well structure, the
heavy-hole and light-hole subband energies will be very
close and the density of states for the heavy-hole subbands
will be much larger than that for the light-hole subbands.
The normalized matrix elements for the optical transitions
from the conduction band to the HH, LH, and CH bands are
plotted as a function of the in-plane strain, as shown in Fig.
7 for the optical polarization (ê) parallel to the c (z) axis
~TM polarization! and perpendicular to the c axis ~TE polar-
ization!. The analytical expressions are tabulated in Table II.
We also calculate the energy parameters for the interband
optical-transition oscillator strengths and obtain E px 515.7
eV, and E pz 5 13.9 eV. Notice the sum rules for each polar-
ization in Table II. All the matrix elements are normalized to
the total value for the TE polarization. The sum of all three
transitions, C-HH, C-LH, and C-CH, for the TE polarization
is unity, and the sum of all three matrix elements for the TM
polarization is E pz /E px 50.89.
VIII. CONCLUSIONS
In conclusion, we have derived the effective Hamiltonian
for the wurtzite crystals using both the k•p method and the
54 k–p METHOD FOR STRAINED WURTZITE SEMICONDUCTORS . . . 2503

ACKNOWLEDGMENTS

This work was supported by the U. S. Office of Naval

Research under Grant No. N00014-96-1-0303. S. L. Chuang
was also supported by the Center for Advanced Study at the
University of Illinois.

APPENDIX A: MATRICES AND BASIS FUNCTIONS

Pauli spin matrices and bases:

s x5 F G
0
1
1
0
, s y5 F G 0
i
2i
0
, s z5 F 1
0
0
21
G , ~A1!

in the bases u ↑ & and u ↓ & . We also use

FIG. 6. The effective masses (m z /m 0 and m t /m 0 ) near the band
edges calculated using the analytical expressions in Table I as a
function of the in-plane compressive strain are plotted for the HH,
LH, and CH bands.
1
s 1 5 ~ s x 1i s y ! 5
2
0
0
F G 1
0
,
1
s 2 5 ~ s x 2i s y ! 5
2
0
1
F G 0
0
.
~A2!
invariant method. We show the explicit definitions of the Angular momentum matrices and bases:

F G F G
fundamental band-structure parameters, the interband
momentum-matrix elements, and the energy parameters. A 0 1 0 0 2i 0
unitary transformation is also found to block diagonalize the 1 1
J x5 1 0 1 , J y5 i 0 2i ,
six-by-six matrix into two three-by-three matrices and it sim- A2 A2
plifies the derivations for the valence-band dispersions and 0 1 0 0 i 0

F G
effective masses. Analytical expressions for the effective
1 0 0
masses near and far away from the band edges and the band-
edge wave functions are derived within the framework of the J z5 0 0 0 . ~A3!
k•p method. Analytical expressions and numerical results 0 0 21
for the effective masses and optical interband transition ma-
trix elements taking into account the strain effects have also The basis functions are in the following order:
been presented. This Hamiltonian will be very useful for the
calculation of both electronic and optical properties of 21 1
Y 115 u X1iY & , Y 105 u Z & , Y 121 5 u X2iY & .
strained bulk and quantum-well structures, using GaN/ A2 A2
Al x Ga 12x N or In y Ga 12y N/Al x Ga 12x N materials, which ~A4!
have a great potential for applications to blue-green laser
We also use

F G
diodes and electronic devices.
0 1 0
1
J 15 ~ J x 1iJ y ! 5 0 0 1 ,
A2
0 0 0

J 25
A2
1
~ J x 2iJ y ! 5 1
0
F G
0 0
0
1
0
0 .
0
~A5!

APPENDIX B: DERIVATION OF THE RELATION

L 1 2M 1 5N 1

We write in the following forms:

L 1 2M 1 5 ^ X u p x Ĝp x u X & 2 ^ X u p y Ĝp y u X & , ~B1!

N 1 5 ^ X u p x Ĝp y u Y & 1 ^ X u p y Ĝp x u Y & , ~B2!

FIG. 7. Normalized interband transition matrix elements as a
function of strain are plotted for optical polarization along the c where the operator Ĝ is defined as
axis ~TM polarization! and perpendicular to the c axis ~TE polar-
ization!. The optical transitions from the conduction band to the B
\ 2 u g &^ g u
HH, LH, and CH bands follow a simple sum rule, as listed in Table
II.
Ĝ5 (g m 20~ E 0 2E g ! . ~B3!
2504 S. L. CHUANG AND C. S. CHANG 54

The relation between L 1 2M 1 and N 1 can be derived using L 1 2M 1 5 ^ X 8 u p x 8 Ĝ 8 p x 8 u X 8 & 2 ^ X 8 u p y 8 Ĝ 8 p y 8 u X 8 & .

the sixfold symmetry rotation of the crystal and its corre- ~B5!
sponding character table.8 For a 60° rotation symmetry, we
use We obtain

Ĝ 8 5Ĝ, 4 6
L 1 2M 1 5 ~ L 1 2M 1 ! 1 ~ N 1 1N *
1 !. ~B6!
16 16
1 A3 A3 1
X 8 5 X1 Y, Y 8 52 X1 Y , ~B4! Therefore,
2 2 2 2
L 1 2M 1 5N 1 , ~B7!
x8
1 A3 y y8
A3
1
p 5 p x1 p , p 52 p 1 p y,x
since N 1 is real. The relation ~B7! is important, since it re-
2 2 2 2
lates the Hamiltonian ~31! derived using the k•p method to
in that derived in the invariant method.

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