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A. F. Wright
Citation: J. Appl. Phys. 82, 2833 (1997); doi: 10.1063/1.366114
View online: http://dx.doi.org/10.1063/1.366114
View Table of Contents: http://jap.aip.org/resource/1/JAPIAU/v82/i6
Published by the American Institute of Physics.
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I. INTRODUCTION
Virtually all epitaxial AlN, GaN, and InN films are expected to contain some amount of residual strain due to differences in the film and substrate lattice constants and in
their thermal expansion coefficients. This unintentional
strain can modify the films electronic structure, and accounting for this effect is important when interpreting optical
spectra.1,2 Alternatively, a semiconductor film may be grown
intentionally strained in order to modify the performance of
devices such as laser diodes or light-emitting diodes. Compressive strain, for example, has been found to change the
TE/TM gain ratio in laser diodes grown from other IIIV
compounds. Regardless of whether strain is introduced intentionally or unintentionally, predicting its effect on electronic
properties requires knowledge of the materials elastic properties, and specifically the elastic constants which describe
the response to an applied macroscopic stress.
In this article, we report elastic constants for zinc-blende
and wurtzite AlN, GaN, and InN obtained from densityfunctional-theory calculations utilizing ab initio pseudopotentials and plane-wave expansions. Detailed comparisons
with the available measured values and with results obtained
in previous theoretical studies reveal clear discrepancies between the different sets of elastic constants. These differences are further highlighted by examining derived quantities
such as the perpendicular strain in a lattice-mismatched epitaxial film and the change in the wurtzite c/a ratio under
hydrostatic pressure. We also examine trends among results
for the three compounds and between results for the zincblende and wurtzite phases showing, for example, differences in their behavior under shear strain along the wurtzite
c axis ~the @111# direction in zinc blende!. The remainder of
the article is organized as follows. We describe the zincblende calculations and their results in Sec. II and the wurtzite calculations in Sec. III. In Sec. IV we compare the elastic
properties of the zinc-blende and wurtzite phases and then
summarize our results in Sec. V.
a!
~1!
~2!
0021-8979/97/82(6)/2833/7/$10.00
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2833
GaN
InN
C 11,c
C 12,c
C 44,c
304
160
193
C 44,c,0
zc
237
0.55
348, 304
168,a 152b
135,a 199b
230b
0.6b
293
159
155
296
154
206
187
125
86
184
116
177
200
0.61
225
0.5
138
0.80
209
0.7
Present measurement
Kim et al.a
direct measurement
Expt. estimate
AlN
GaN
InN
666 ~682!
680 ~523!
550 ~560!
603 ~444!
470 ~467!
540 ~418!
556,b 552c
556,h 551g,i,j,k
462l
a
a
zone sampling was accomplished using special k points generated from MonkhorstPack9 parameters $6,6,6%. For the
wurtzite calculations ~see below!, we used MonkhorstPack
parameters $5,5,3% and the same energy cutoffs.
Table I shows our zinc-blende elastic constants together
with results from two earlier theoretical studies. Ruiz et al.10
calculated elastic constants for AlN using a method based on
HartreeFock theory. The noticeable differences between
our results can likely be traced to differences between DFT
and HartreeFock theory. The only other complete set of
elastic constants is from the calculations of Kim, Lambrecht
and Segall11,12 who utilized DFT implemented via the fullpotential linear muffin-tin orbitals ~FP-LMTOs! method. The
agreement for AlN is good with the largest discrepancy being 5% in C 12,c . The agreement is also good for C 11,c and
C 12,c of GaN and InN. However, our GaN C 44,c values differ
by about 33% and our InN C 44,c values differ by a factor
of 2.
To resolve these discrepancies, we examined predictions
for the zone-center transverse optical ~TO! phonon frequency, v TO . This quantity can be calculated directly using
the expression
DE5
1
2
m v TO
Dx 2 ,
2
~3!
where Dx is the displacement of the cation and anion sublattices along the @111# direction, DE denotes the change in
energy for this displacement, and m is the reduced mass for
the cationanion system. However, the frequency can also
be estimated using the expression
C 44,c 5C 44,c,02
m
a0
v TOz c
V0
4
~5!
~4!
III. WURTZITE
A. F. Wright
TABLE III. Wurtzite AlN elastic constants ~GPa!. Values calculated using Martins transformation are shown
in parentheses.
C 11
C 12
C 13
C 33
C 44
345
411610
125
149610
120
9964
395
389610
118
12565
201
210
464
~398!
396
149
~140!
137
116
127
108
409
382
373
128
~96!
116
228
218
207
~6!
D 2 5 ~ d , d ,22 d ,0,0,0! U 2
5 ~ C 111C 1224C 1312C 33! d 2 ,
~7!
~8!
~9!
~10!
~11!
TABLE IV. Wurtzite GaN elastic constants ~GPa!. Values calculated using Martins transformation are shown
in parentheses.
C 11
Measurements by Sheleg and Savastenko ~Ref. 18!
Measurements by Polian et al.. ~Ref. 19!
Measurements by Takagi et al. ~Ref. 20!
Calculations by Kim et al. ~Refs. 11 and 12!
Present calculations
C 12
C 13
C 33
C 44
~144!
135
100
103
392
405
~91!
95
207
202
A. F. Wright
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2835
TABLE V. Wurtzite InN elastic constants ~GPa!. Values calculated using Martins transformation are shown in
parentheses.
C 11
C 12
C 13
C 33
C 44
19067
10463
12167
18266
1061
139
~271!
223
~124!
115
94
92
200
224
~46!
48
147
141
~12!
~13!
~14!
~15!
1
6
14C 44,c ! ,
~16!
e 3 5 e zz [
D[
c 8 2c
,
c
c 8 5c 122
~17!
~21!
S DG
C 13 a 8 2a
C 33
a
~22!
~18!
1
2
~19!
~20!
where
A2
a 8 2a
a
and
e 1 5 e xx 5 e y y [
e zz 522
C 13
e .
C 33 xx
~23!
GaN
InN
0.665c
0.940,g 0.821h
A. F. Wright
e xx /(DV/V 0 )
GaN
0.353, 0.308
0.295,a 0.384b
10.058,a 20.076b
20.091,f 20.037,g
20.061h
0.253,g 0.316h
0.335,c 0.356,d
0.355e
0.368,g 0.329h
0.351c
0.332, 0.322,
0.323e
0.316,g 0.336h
0.303,f 0.321,g
0.313h
e zz /(DV/V 0 )
InN
d
20.003,c 20.034,d
10.032e
20.052,f 10.007h
0.299c
0.494,g 0.368h
10.052c
20.241,g 20.053h
S D
~24!
S D
~25!
e xx 5
DV
C 332C 13
C 111C 1224C 1312C 33 V 0
e zz 5
DV
C 111C 1222C 13
,
C 111C 1224C 1312C 33 V 0
and
h0
S D
~26!
AlN
GaN
InN
C 11
C 12
C 13
C 33
C 44
425
381
242
120
130
107
79
101
89
465
411
261
112
96
49
A. F. Wright
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2837
(2C 13 /C 33) c
(2C 13 /C 33) h
52
0.340
0.579
GaN
InN
22
0.491
0.509
0.682
0.821
@ C 11 1 C 12 2 2C 13(C 13 /C 33) # c
@ C 11 1 C 12 2 2C 13(C 13 /C 33) # h
518
470
461
450
289
262
(C 11 1 C 12 2 4C 13 2 2C 13) c
(C 11 1 C 12 2 4C 13 2 2C 13) h
1158
847
930
900
516
418
zc
zh
0.55
0.76
0.61
0.66
2838
b5b 0 1b 0 e' ~ 12 z h ! ,
0.80
0.88
~27!
~28!
z h[
where b and b 0 are bond lengths in the strained and unstrained crystals and e' is the strain along the @111# direction. An analogous expression for wurtzite crystals is
3 h0
j
2 u0 0
~29!
V. SUMMARY
A. F. Wright
This work was supported by the United States Department of Energy under Contract No. DE-AC04-94AL8500.
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1
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A. F. Wright
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2839