First-principles study on electronic and elastic properties of BN, AlN, and

GaN
Kazuhiro Shimada, Takayuki Sota, and Katsuo Suzuki

Citation: J. Appl. Phys. 84, 4951 (1998); doi: 10.1063/1.368739

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JOURNAL OF APPLIED PHYSICS VOLUME 84, NUMBER 9 1 NOVEMBER 1998

First-principles study on electronic and elastic properties

of BN, AlN, and GaN
Kazuhiro Shimada, Takayuki Sota,a) and Katsuo Suzukib)
Department of Electrical, Electronics, and Computer Engineering, Waseda University, 3-4-1 Ohkubo,
Shinjuku, Tokyo 169-8555, Japan
~Received 15 May 1998; accepted for publication 4 August 1998!
We have carried out first-principles total energy calculations to investigate electronic and elastic
properties of both zinc-blende and wurtzite BN, AlN, and GaN. We have calculated lattice
parameters, elastic constants, deformation potential constants, phonon frequencies at G point, Born
effective charges, and piezoelectric constants. Lattice parameters are fully relaxed by using the
first-principles molecular dynamics method with variable cell shape. The internal strain in a strained
crystal is also relaxed by the first-principles molecular dynamics method. The internal strain
influences the elastic constants, the deformation potential constants, and the piezoelectric constants
effectively. We have calculated the wurtzite deformation potential constants D 1 – D 5 considering the
internal strain correction. The piezoelectric constants of wurtzite and also zinc-blende crystals have
been calculated using the Berry phase approach and we have found from first principles that those
of BN have an inverse sign in contrast to AlN and GaN. Discussions will be given in comparison
with results obtained herein with the previous ones. © 1998 American Institute of Physics.
@S0021-8979~98!07921-3#

I. INTRODUCTION tential constants, only Suzuki and Uenoyama3 have obtained

all of the deformation potential constants D 1 – D 6 at the Bril-
AlN and GaN are promising materials for applications
louin zone center based on the linearized augmented plane
in optoelectronics in the short wavelength range, light emit-
wave method together with a cubic approximation. However
ting diode and laser diode, and BN is for the extreme hard-
ness and high thermal conductivity electronics devices. Re- their calculation has not relaxed the internal strain which
cently there has been much interest in III nitrides and their plays an important role in determining the deformation po-
alloys because of the potential for fabrication of a light tential constants and the elastic constants. Their results are
emitter.1,2 These materials grown on sapphire suffer a biaxial not satisfactory in comparison with experimental values by
strain because of the lattice mismatch. In modeling these Shikanai et al.6 and by Yamaguchi et al.7,8
electronics devices, knowledge of their elastic constants, de- It has been pointed out that the piezoelectric field, aris-
formation potential constants, and energy band information ing from the residual strain due to lattice mismatch, plays an
depending on a strain is indispensable. However there is important role in InGaN quantum wells.13 However there are
little information on these properties, especially deformation only a few reports on the WZ piezoelectric constants14,15 and
potential constants, in spite of the fact that there have been those of ZB,16–19 and there is still no work which calculated
many theoretical3–5 and experimental6–8 results on them. many physical quantities of ZB and WZ BN, AlN, and GaN
In recent work by Wright,9 all the elastic constants of
systematically, including piezoelectric constants with the
AlN, GaN, and InN for both zinc-blende ~ZB! and wurtzite
same accuracy by using the pseudopotential-plane-wave
~WZ! structures were obtained from first-principles calcula-
method.
tions based on the pseudopotential method. Kim et al.10,11
reported all the elastic constants of BN, AlN, GaN, and InN It has been known that the physical parameters of them
using the full potential linear muffin tin orbital ~FP-LMTO! with the WZ structure sensitively depend on the cell shape
method. Kato and Hama12 reported their work on elastic con- and the atomic geometry. Thus in calculating the above men-
stants of WZ–AlN using the pseudopotential method. tioned values of their various physical parameters, the opti-
Majewski et al.4 and Kim et al.5 have obtained the de- mization of the crystal structure is indispensable.
formation potential constants for WZ crystal D 3 and D 4 in In this article, we report on the systematic study of the
the Bir–Pikus notation by using the FP-LMTO and pseudo- electronic and elastic properties of BN, AlN, and GaN in
potential methods within the local density approximation, re- both ZB and WZ structures. We have performed first-
spectively. Among recent calculations for deformation po- principles calculations using the molecular dynamics method
with variable cell shapes20 to optimize their unit cell struc-
a!
Also at Material Research Laboratory for Bioscience and Photonics, tures. To find the equilibrium positions of atoms in a strained
Graduate School of Science and Engineering, Waseda University, Shin- crystal, we have carried out first-principles molecular dy-
juku, Tokyo 169-8555, Japan; electronic mail: [email protected]
b!
Also at: Kagami Memorial Laboratory for Material Science and Technol- namics calculation. Discussions on calculated results are
ogy, Waseda University, Shinjuku, Tokyo 169-8555, Japan. given in comparison with the previous computational and

0021-8979/98/84(9)/4951/8/$15.00 4951 © 1998 American Institute of Physics

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4952 J. Appl. Phys., Vol. 84, No. 9, 1 November 1998 Shimada, Sota, and Suzuki

TABLE I. Lattice constants of ZB–BN, AlN, and GaN in units of Å. TABLE II. Lattice constants of WZ–BN, AlN, and GaN. a and c are in
units of Å.
BN AlN GaN
BN AlN GaN
Present 3.596 4.376 4.537
Other calculations 3.56–3.77a 4.33–4.42b 4.30–4.56c Present a 2.534 3.112 3.210
Experimentd 3.615, 3.6157e 4.37, 4.38f 4.50,g 4.51h c 4.191 4.995 5.237
c/a 1.654 1.605 1.631
a e
References 10, 47–55. Reference 45. u 0.3738 0.3811 0.3762
b f
References 10, 37, 56–59. Reference 66. Other calculationsa a 2.54 3.06 3.17
c g
References 10, 37, 55, 58, 60–63. Reference 67. c 4.17 4.91 5.13
d h
Reference 64. Reference 68. c/a 1.64 1.60 1.62
u 0.375 0.383 0.379
Other calculationsb a ¯ 3.084 3.162
c ¯ 4.948 5.142
experimental results. This work is an extension of our previ- c/a ¯ 1.604 1.626
ous publication.21 u ¯ 0.3814 0.3770
Other calculationsc a 2.531 3.082 3.143
c/a 1.657 1.605 1.626
II. COMPUTATIONAL METHOD u 0.3751 0.3816 0.377
Other calculationsd a ¯ 3.10 3.22
We have performed first-principles total energy calcula- c ¯ 4.97 5.26
tions for BN, AlN, and GaN within the local density approxi- u ¯ 0.381 0.371
mation ~LDA! to the density functional theory22 ~DFT!. The Experimente a 2.558 ¯ ¯
pseudopotentials are generated through the Troullier– c 4.228 ¯ ¯
c/a 1.656 ¯ ¯
Martins scheme23 in the nonrelativistic limit and are cast into Experimentf a ¯ 3.11 3.189
the Kleinman–Bylander24 separable form to save computa- c ¯ 4.98 5.185
tional time and memory. For each pseudopotential, the loga- c/a ¯ 1.60 1.626
rithmic derivatives are examined by using the criteria devel- Experimentg a ¯ 3.110 3.190
oped by Gonze, Stumpf, and Scheffler25 to eliminate the c ¯ 4.980 5.189
c/a ¯ 1.601 1.627
appearance of unphysical states well known as the ‘‘ghost u ¯ 0.3821 0.377
states.’’ For exchange–correlation potential we have used
the Ceperley–Alder26 type parametrized by Perdew and a
FP-LMTO by Kim et al., Ref. 10.
b
Zunger.27 The Kohn–Sham equation is solved iteratively c
Pseudopotential LDA by Wright and Nelson, Ref. 59.
Pseudopotential LDA by Karch and Bechstedt, Refs. 91, 92.
with the eigenvalue minimization scheme.28 The Brillouin d
SIC-Pseudopotential by Vogel et al., Ref. 63.
zone k integration has been performed by the special-points e
Soma et al., Ref. 45.
method of Chadi and Cohen.29 We have used ten special k f
g
Reference 64.
points for zinc blende-structure and six special k points for Schulz and Thiemann, Ref. 46.
WZ structure in the irreducible wedge of the Brillouin zone.
To treat the deep N 2 p and Ga 3d potential, we have to
take large energy cutoffs ~90 Ry for BN and GaN, 80 Ry for acting on atoms and the elements of the stress tensor have
AlN! to eliminate computational uncertainties. These cutoff converged within 1024 and 1026 Ry/a.u.3, respectively.
energies give good convergence of both total energy and Tables I and II summarize the results of our calculations
pressure.30 for lattice parameters. Because there are so many results for
ZB structure, we only show the range of the results. For WZ
III. RESULTS structure, only fully relaxed calculations are listed in Table
II. Our results agree very well with the experimental data.
A. Structural optimization The lattice constants of GaN are overestimated by about 1%.
The calculations were first carried out assuming ideal ZB This comes from the fact that we have considered Ga 3d
and WZ structures. For WZ structures, the axis ratio c/a electrons as valence states. If these electrons are considered
51.633 and the internal parameter u50.375 were used. The as core states, lattice constants are underestimated by a few
calculated total energies and pressures for several lattice con- percent.
stants were fitted with the empirical Murnaghan equation of
state31 to obtain equilibrium lattice constants. For ZB struc-
tures, the forces acting on atoms and the elements of the
B. Elastic constants
stress tensor have converged within 1025 and 1026 Ry/a.u.3,
respectively. For WZ structures, the values of the various The values of the elastic constants are obtained by cal-
physical parameters depend sensitively on the shape of the culating the full stress tensor for small strains within the
unit cell and the atomic geometry, and, thus, structural opti- harmonic approximation. The ZB elastic constants C 11 and
mization is needed as mentioned before. Starting from the C 12 are obtained with the relations C 115 s 1 / e 1 , C 12
resulting ideal atomic geometry, the crystal structure optimi- 5 s 2 / e 1 , where s is the stress tensor and e is the strain
zation has been iterated using the first-principles molecular tensor. Voigt notation32 is used for the tensorial component.
dynamics method with variable cell shape20 until the forces The calculation of the elastic constants C 44 is not as simple

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J. Appl. Phys., Vol. 84, No. 9, 1 November 1998 Shimada, Sota, and Suzuki 4953

TABLE III. Elastic constants, internal strain parameters, and bulk moduli of TABLE IV. Elastic constants of WZ–BN, AlN, and GaN in units of GPa.
ZB–BN, AlN, and GaN. Elastic constants and bulk moduli are in units of The values in parentheses are calculated without internal strain correction.
GPa. The values in parentheses are calculated without internal strain correc-
tion. The values in square brackets are obtained from Murnaghan’s equation C 11 C 12 C 13 C 33 C 44 C 66 B
of state.
BN Present 982 134 74 1077 388 424 401
C 11 C 12 C 44 z B ~998! ~127! ~73! ~1076! ~397! ~436! ~402!
Calc.a 987 143 70 1020 369 422 395
BN Present 819 195 475 0.16 403 AlN Present 398 142 112 383 127 128 212
¯ ¯ ~483! ¯ @401# ~474! ~106! ~68! ~478! ~147! ~184! ~212!
Expt.a 820 190 480 ¯ 400 Expt.b 345 125 120 395 118 110 ¯
Calc.b 837 182 493 0.1 400 Expt.c 411 149 99 389 125 131 ¯
¯ ¯ ~495! ¯ @400# Calc.a 398 140 127 382 96 129 218
Calc.c 830 420 450 ¯ 556 Calc.d 380 114 127 382 109 133 207
Calc.d 844 190 483 0.11 410 Calc.e 396 137 108 373 116 ¯ 207
¯ ¯ ~486! ¯ @386# GaN Present 350 140 104 376 101 115 197
Calc.e 812 182 464 0.07 397 ~420! ~110! ~66! ~448! ~119! ~156! ~197!
¯ ¯ ~466! ¯ ¯ Expt.f 365 135 114 381 109 115 ¯
AlN Present 313 168 192 0.56 216 Expt.g 377 160 114 209 81.4 109 ¯
¯ ¯ ~236! ¯ @216# Expt.h 390 145 106 398 105 123 ¯
Calc.b 304 152 199 0.6 203 Calc.a 396 144 100 392 91 126 207
¯ ¯ ~230! ¯ @203# Calc.e 367 135 103 405 95 ¯ 202
Calc.f 348 168 135 ¯ 228
a
Calc.g 304 160 193 0.55 208 FP-LMTO LDA by Kim et al., Ref. 10.
b
¯ ¯ ~237! ¯ ¯ Tsubouchi and Mikoshiba, Ref. 15.
c
Calc.e 294 160 189 0.57 214 McNeil et al., Ref. 75.
d
¯ ¯ ~233! ¯ ¯ Pseudopotentail LDA by Kato and Hama, Ref. 12.
e
GaN Present 285 161 149 0.67 202 Pseudopotential LDA by Wright, Ref. 9.
f
¯ ¯ ~202! ¯ @203# Brillouin scattering by Yamaguchi et al., Ref. 79.
g
Resonance ultrasound by Schwarz et al., Ref. 80.
Calc.b 296 154 206 0.5 201 h
Brillouin scattering by Polian et al., Ref. 81.
¯ ¯ ~225! ¯ @201#
Calc.g 293 159 155 0.61 203
¯ ¯ ~200! ¯ ¯
a
Grimsditch et al., Ref. 69. calculating the values of elastic constants for WZ crystals are
b
c
FP-LMTO LDA by Kim et al., Ref. 10. e 5 $ e 1 00000% for C 11 , C 12 , and C 13 , e 5 $ 00e 3 000% for C 13
Semiempirical by Sokolovskii, Ref. 33.
d and C 33 , and e 5 $ 000e 4 e 5 e 6 % with e 4 5 e 5 5 e 6 for C 44 and
Pseudopotential LDA by Rodriguez-Hernández et al., Ref. 54.
e
Pseudopotential LDA by Karch and Bechstedt, Ref. 91. C 66 . The results are listed in Table IV. The values in paren-
f
Hartree–Fock by Ruiz et al., Ref. 34. theses are obtained without internal strain correction. It is
g
Pseudopotential LDA by Wright, Ref. 9. shown that the internal strain corrects the values of the elas-
tic constants explicitly. The bulk moduli of ZB crystals are
determined by the Murnaghan equation fitting for total ener-
as that of C 11 and C 12 . For a dilation along the @111# axis, gies and pressures of several lattice constants, and those of
the atomic positions in the unit cell are no longer determined WZ are calculated using the following relation:
by symmetry, and one has to find the atomic positions where
the forces acting on atoms vanish. Following Nielsen and C 33~ C 111C 12! 22 ~ C 13! 2
Martin,30 C 44 is determined by an independent calculation of B5 . ~1!
C 111C 1212C 3324C 13
the forces and the stresses. Bulk moduli are obtained by us-
ing the relation B5(C 1112C 12)/3. Table III also lists the For WZ structure, there is only one result calculated
values of B in square brackets calculated by Murnaghan’s from first principles for all elastic constants.9 Kim et al.10,11
equation of state. have calculated only C 33 directly from first principles, and
Experimental data of the elastic constants for the ZB other elastic constants are obtained by using Martin’s trans-
structure are available only for BN and our results are in formation method.35 For BN and AlN, our results indicate
good agreement with the experimental data to within a few
%. The other calculations predict nearly the same value
within a few percent compared with ours except for
Sokolovskii’s results.33 Our value of internal strain param- TABLE V. Deformation potential constants b and d of ZB–BN, AlN, and
GaN in units of eV. The Bir–Pikus notation is used. The values in paren-
eter of ZB–BN is larger than the others by about 50%. For theses are calculated without internal strain correction.
ZB–AlN and ZB–GaN, there are no experimental data and
there are several other calculations. Our calculations are all BN AlN GaN
in good agreement with the others except for Ruiz’s results.34 Present Calc. a
Present Calc. a
Present Calc.a
In a WZ crystal, any strain makes the forces acting on
atoms finite. To delete these forces, the optimization of the b 23.41 23.4 21.44 21.4 21.62 21.6
d 23.75 23.3 25.02 25.3 24.03 23.7
atomic position was performed by using the first-principles
(22.19) (22.3) (23.04) (23.3) (22.12) (22.4)
molecular dynamics method. After this optimization, the
forces are converged within 1024 Ry/a.u.. Induced strains in a
FP-LMTO LDA by Kim et al., Ref. 10.

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4954 J. Appl. Phys., Vol. 84, No. 9, 1 November 1998 Shimada, Sota, and Suzuki

good agreement with experimental data and/or other calcula- TABLE VI. Deformation potential constants D 1 – D 5 of WZ–BN, AlN, and
GaN in units of eV. The Bir–Pikus notation is used. The values in paren-
tions. For GaN, our C 11 and C 33 are underestimated by a few
theses are calculated without internal strain correction.
percent compared with other results.
D cr ~meV! D1 D2 D3 D4 D5
C. Deformation potential constants
BN Present 333 219.2 214.0 3.90 23.32 24.30
The values of the deformation potential constants are (218.5) (214.9) ~2.86! (22.04) (23.01)
obtained in a way similar to the calculation of the elastic AlN Present 2176 217.1 27.92 8.84 23.92 23.36
(214.0) (29.29) ~4.40! (21.94) (22.49)
constants. We have used the Bir–Pikus36 notation to com- Calc.a 258.5 (212.4) (29.39) ~4.76! (22.04) (22.59)
pute the values of the deformation potential constants, and Calc.b 2215 ¯ ¯ 9.6 24.8 ¯
spin orbit interaction has been neglected. For ZB structure, a Calc.c 2211 ¯ ¯ 9.18 24.10 ¯
dilation along the @001# axis results in a splitting of Calc.d 2217 ¯ ¯ ¯ ¯ ¯
GaN Present 50.4 220.0 214.2 5.80 23.25 22.85
DE52b ~ e 3 2 e 1 ! 52b ~ e 3 2 e 2 ! . ~2! ¯ (218.0) (215.1) ~2.82! (21.61) (22.04)
Expt.e 22 ¯ ¯ 8.82 24.41 ¯
Under a dilation along the @111# axis, Expt.f 9.3 ¯ ¯ ¯ 23.4 23.3
Expt.g 10 ¯ ¯ 7.2 23.6 ¯
)
DE5 de4 . ~3! Expt.h 22 ¯ ¯ ¯ ¯ ¯
6 Expt.i 11 ¯ ¯ ¯ ¯ ¯
Calc.a 72.1 (213.9) (213.7) ~2.99! (21.63) (22.04)
Here b and d are the deformation potential constants of ZB Calc.b 36 ¯ ¯ 5.7 22.85 ¯
crystals. For WZ structure, assuming that D 2 5D 3 50 and Calc.c 35.3 ¯ ¯ 6.61 23.55 ¯
e 4 5 e 5 5 e 6 50, a 636 strain Hamiltonian leads to three Calc.d 42 ¯ ¯ ¯ ¯ ¯
doubly degenerated states: Calc.j 37.5 ¯ ¯ ¯ ¯ ¯

E 1 5D 1 e 3 1D 2 ~ e 1 1 e 2 ! , ~4! a
Full-potential linearized augmented plane wave ~FLAPW! LDA by Suzuki
and Uenoyama, Ref. 3.
E 2,35D cr1 ~ D 1 1D 3 ! e 3 1 ~ D 2 1D 4 !~ e 1 1 e 2 ! b
c
FP-LMTO LDA by Kim et al., Ref. 5.
Pseudopotential LDA by Majewski et al., Ref. 4.
6D 5 ~ e 1 2 e 2 ! . ~5!
d
LAPW LDA by Wei and Zunger, Ref. 82.
e
Shikanai et al., Ref. 6.
Here D 2 and D 3 denote the spin orbit splittings, D cr is the f
Yamaguchi et al., Ref. 7.
g
crystal field splitting, and D 1 – D 5 are the deformation poten- Yamaguchi et al., Ref. 8.
h
Dingle et al., Ref. 83.
tial constants of WZ crystals. From these equations, energy i
Gil et al., Ref. 84.
shifts under a strain are as follows: j
FLAPW LDA by Chen et al., Ref. 85.
E 1 →E 1 1D 1 e 3 1D 2 ~ e 1 1 e 2 ! , ~6!
D cr→D cr1D 3 e 3 1D 4 ~ e 1 1 e 2 ! . ~7!
significant role in calculating the deformation potential con-
From Eqs. ~5!, ~6!, and ~7!, D 1 – D 5 are obtained directly stants. Especially for the ZB shear deformation potential
under uniaxial strain. constant d, the WZ deformation potential constants D 3 , and
The results are listed in Tables V and VI. Experimental D 4 , the values are nearly twice as large as the values calcu-
data are only available for WZ–GaN to our knowledge. The lated without internal strain correction. The value of D cr is
values in parentheses are obtained without internal strain extremely different compared with the experimental data.
correction. It can be found that the internal strain plays a For D 3 and D 4 , our results are smaller than the results of

TABLE VII. Optical phonon frequencies of ZB–BN, AlN, and GaN at the center of the Brillouin zone in units
of cm21.

BN AlN GaN

Present 1082 680 558

Experiment 1056a,b ¯ 556,c 555d,e
Other calculations 1000,f 1070g,h 648,i 652,j 680,g 666m 558,i 551,j 600,k 580,g 560,l 555m
a
Reference 64.
b
Raman data by Alvarenga et al., Ref. 65.
c
Raman data by Murugkar et al., Ref. 86.
d
Raman data by Tabata et al., Ref. 87.
e
Raman data by Siegle et al., Ref. 88.
f
Pseudopotential LDA by Lam et al., Ref. 51.
g
FP-LMTO LDA by Kim et al., Ref. 10.
h
Pseudopotential LDA by Rodriguez-Hernández et al., Ref. 54.
i
Mixed basis LDA by Miwa and Fikumoto, Ref. 37.
j
FP-LMTO LDA by Gorczyca et al., Ref. 38.
k
FP-LMTO LDA by Fiorentini et al., Ref. 89.
l
Pseudopotential LDA by Karch et al., Ref. 90.
m
Pseudopotential LDA by Wright, Ref. 9.

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J. Appl. Phys., Vol. 84, No. 9, 1 November 1998 Shimada, Sota, and Suzuki 4955

TABLE VIII. Optical phonon frequencies of WZ–BN at the center of the TABLE IX. Optical phonon frequencies of WZ–AlN at the center of the
Brillouin zone in units of cm21. Brillouin zone in units of cm21.

A 1 (TO) c E 1 (TO) E (1)

2 E (2)
2 B (1)
1 B (2)
1 A 1 (TO) E 1 (TO) E (1)
2 E (2)
2 B (1)
1 B (2)
1

Present work 1053 1085 989 476 1118 1008 Present work 612 679 672 247 645 636
Kim et al.a 1040 1080 ¯ ¯ ¯ ¯ Experiments ¯ ¯ ¯ ¯ ¯ ¯
Karch et al.b 1006 1053 ¯ ¯ ¯ ¯ Carlone et al.a ¯ 614 426 303 ¯ ¯
Sanjurjo et al.b 659 671 ¯ ¯ ¯ ¯
a
FP-LMTO, Ref. 10. Collins et al.c 668 ¯ ¯ ¯ ¯ ¯
b
Pseudopotential LDA, Ref. 91. Brafman et al.d 667 667 665 ¯ ¯ ¯
c
TO is transverse optical. Hayashi et al.e 660 672 ¯ ¯ ¯ ¯
Perlin et al.f 607 ¯ 660 241 ¯ ¯
McNeil et al.g 614 673 660 252 ¯ ¯
Shikanai et al.6 by 34% and 26%, respectively. The experi- Other calc. ¯ ¯ ¯ ¯ ¯ ¯
mental value obtained by Shikanai et al.6 is Miwa and Fukumotoh 601 650 638 228 703 534
Ruiz et al.i 668 734 704 301 772 723
C 33 Gorczyca et al.j 629 649 631 236 717 553
D 32 D 523.6~ eV! . ~8! Kim et al.k 610 710 ¯ ¯ ¯ ¯
C 13 4 Karch et al.l 619 677 ¯ ¯ ¯ ¯
If we apply our results for elastic constants to the above a
Raman data, Ref. 70. g
Raman data, Ref. 75.
equation using the relation D 3 522D 4 we obtain D 3 b
Raman data, Ref. 44. h
Mixed basis LDA, Ref. 37.
58.40 (eV) and D 4 524.20 (eV). The differences with the c
Infrared data, Ref. 71. i
Hartree–Fock, Ref. 34.
d j
experimental data are reduced to 31% and 23%, respectively. Raman data, Ref. 72. FP-LMTO LDA, Ref. 38.
e k
Raman data, Ref. 73. FP-LMTO LDA, Ref. 10.
In comparison with the results of Yamaguchi et al.7 for D 4 f l
Raman data, Ref. 74. Pseudopotential LDA, Ref. 91.
and D 5 , the discrepancies with our results are 4% and 14%,
respectively, and with the other results of Yamaguchi et al.8
for D 3 and D 4 , they are 19% and 9.7%. Yamaguchi et al.8 modes. Our B 1 mode phonons splittings are extremely
use C 33 /C 1353.34 to calculate D 3 and D 4 and, smaller than the results of Miwa,37 Gorczyca,38 and
C 33 Karch.91,92 The similar underestimation is seen for GaN, and
D 32 D 519~ eV! . ~9! maybe for BN. The values of E (2) mode of GaN is, con-
C 13 4 2
versely, overestimated by 28%.
If we apply our result C 33 /C 1353.615 to Eq. ~9!, we obtain
D 3 56.77 and D 4 523.38 (eV). Then the differences with E. Piezoelectric constants and Born effective charges
our results are 14.3% and 3.9%, respectively. In determining
Piezoelectric constants and Born effective charges are
the values of deformation potential constants from the ex-
calculated with Berry phase approach.14,39–42 We have used
perimental results, the relation D 3 522D 4 is generally used.
the Monkhorst–Pack43 equivalent mesh ~4,4,10! for Bril-
However it is inconclusive to use it to obtain D 3 and D 4 ,
louin zone k integration to calculate the polarization of the z
because our results and some other computational results4,3
direction for both ZB and WZ structures. The unit cell shape
indicate that this relation does not hold. Thus a relatively
of ZB structure is the cubic one in which there are eight
large difference between the computational results and ex-
atoms and that of WZ structure is ordinary one in which
perimental data is acceptable.
there are four atoms. In this approach, only the polarization

D. Phonon frequencies at the G point

TABLE X. Optical phonon frequencies of WZ–GaN at the center of the
We have used the frozen phonon approach to calculate Brillouin zone in units of cm21.
the values of optical phonon frequencies except for longitu-
A 1 (TO) E 1 (TO) E (1) E (2) B (1) B (2)
dinal optical ~LO! phonon frequencies at the center of the 2 2 1 1

Brillouin zone. Phonon frequencies are determined by calcu- Present work 544 566 557 185 584 526
lating the forces acting on atoms which are displaced from Experiments ¯ ¯ ¯ ¯ ¯ ¯
their equilibrium positions according to the symmetry of Nakahara et al.a 533 558 568 144 ¯ ¯
Perlin et al.b 531 561 568 144 ¯ ¯
each mode. The magnitudes of atomic displacements are Azuhata et al.c 533 561 569 144 ¯ ¯
0.1%–0.5% of lattice constants. Tables VII, VIII, IX, and X Tabata et al.d 537 556 571 ¯ ¯ ¯
show the calculated results. Experimental data for the ZB Siegle et al.e 533 561 570 ¯ ¯ ¯
structure are obtained for BN and GaN, and our results agree Other calc. ¯ ¯ ¯ ¯ ¯ ¯
well with the experimental data within a few %. For AlN, the Miwa and Fukumotof 534 556 560 146 697 335
Gorczyca et al.g 537 555 558 150 677 330
difference with other calculations is within 5%. The results Kim et al.h 570 585 ¯ ¯ ¯ ¯
for the WZ structure are presented in Tables VIII, IX, and X. Karch et al.i 541 568 579 143 720 337
While a few experimental results and calculations exist for a f
BN, there are much data for AlN and GaN. Good results are Raman data, Ref. 76. Mixed basis LDA, Ref. 37.
b g
Raman data, Ref. 77. FP-LMTO LDA, Ref. 38.
obtained for BN compared with experimental data and/or c
Raman data, Ref. 78. h
FP-LMTO LDA, Ref. 10.
other calculations. For AlN, our results agree well with the d
Raman data, Ref. 87. i
Pseudopotential LDA, Ref. 92.
e
experimental data and/or other calculations except for B 1 Raman data, Ref. 88.

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4956 J. Appl. Phys., Vol. 84, No. 9, 1 November 1998 Shimada, Sota, and Suzuki

TABLE XI. Born effective charges of BN, AlN, and GaN of ZB and WZ TABLE XII. Piezoelectric constants of BN, AlN, and GaN of ZB and WZ
structures. structures in units of C/m2. The values in parentheses are calculated without
the internal correction.
ZB WZ
ZB WZ
*
Z ZB *
Z WZ,' Z*
WZ, i *
Z WZ e 14
e 33 e 31
BN Present 1.87 ¯ 1.89 ¯
Calc.a 1.93 1.86 1.96 1.89 BN Present 20.64 20.85 0.27
Expt.b 1.98 ¯ ¯ ¯ (21.01) (21.03) ~0.47!
AlN Present 2.55 ¯ 2.67 ¯ Calc.a 20.08 ¯ ¯
Calc.a 2.56 2.53 2.69 2.58 AlN Present 0.59 1.29 20.38
Calc.c ¯ ¯ 2.70 ¯ (20.60) (20.42) ~0.45!
Expt.b ¯ ¯ ¯ 2.57 Calc.a 0.67 ¯ ¯
GaN Present 2.67 ¯ 2.74 ¯ Calc.b ¯ 1.46 20.60
Calc.d 2.65 ¯ ¯ ¯ ¯ (20.47) ~0.36!
Calc.c ¯ ¯ 2.72 ¯ Expt.c ¯ 1.55 20.58
Calc.e ¯ 2.60 2.74 2.64 GaN Present 0.50 0.63 20.32
Expt.f ¯ ¯ ¯ 3.260.5 (20.89) (20.89) ~0.48!
Expt.g ¯ 2.65 2.82 ¯ Calc.a 0.68 ¯ ¯
Calc.b ¯ 0.73 20.49
a
Linear response calculation by Karch and Bechstedt, Ref. 91. ¯ (20.84) ~0.45!
b
Raman data by Sanjurjo et al., Ref. 44. Expt.d 0.375 ¯ ¯
c
Berry phase approach by Bernardini et al., Ref. 14. Expt.e 0.6 ¯ ¯
d
Linear response calculation by Karch et al., Ref. 90.
e a
Linear response calculation by Karch et al., Ref. 92. Bonding orbital method by Davydov and Tikhonov, Ref. 16.
f b
Manchon et al., Ref. 93. Berry phase approach by Bernardini et al., Ref. 14.
g c
Barker and Ilegems, Ref. 94. Surface acoustic wave measurements by Tsubouchi and Mikoshiba, Ref.
15.
d
Bykovski et al., Refs. 18, 19.
e
O’clock and Duffy, Ref. 17.
difference between the initial state and the final state is sig-
nificant where the initial state means the equilibrium state
and the final state means the atomic displaced or strained
transformed from 20.64 with the above transformation
state. The atomic displacements are 0.1% of the ZB lattice
equations. This table indicates that the transformation equa-
constants and 1% of the WZ lattice constant and the induced
tion is not meaningful for AlN because these equations as-
strains are 0.1% for both ZB and WZ structures.
sume the ideal WZ structure.
The results of Born effective charges are listed in Table
XI. We have obtained only Z * WZ, i for WZ Born effective
charges where i indicates the ~0001! direction. For those of IV. SUMMARY
ZB–BN there is about a 5% difference with the experimental We have carried out first-principles total energy calcula-
result.44 The agreement with other calculations is excellent tions for BN, AlN, and GaN within LDA to the DFT and
for the other values of the Born effective charges. optimized the unit cell shape and the atomic geometry using
Table XII shows the results of the piezoelectric con- the first-principles molecular dynamics method with variable
stants. The piezoelectric constants of BN have an inverse cell shape. Our results of lattice constants and the elastic
sign in contrast to AlN and GaN and have the same one with constants are in good agreement with experimental data
ordinary III–V semiconductors such as GaAs. This is be- and/or other calculations. For the deformation potential con-
cause the value of the internal strain parameter and the Born stants, the difference with experimental data is still large, but
effective charges of BN are small compared to AlN and in comparison with other calculations good agreement is ob-
GaN, whereas the piezoelectric constants of BN calculated tained. The split of the B 1 mode optical phonon frequency is
without the internal strain correction are close to the ones of smaller than the other results. Calculated frequencies of the
GaN. There are a few experimental results for the piezoelec- lower branch of the E 2 mode phonon of GaN are large com-
tric constants and they are for ZB–GaN and WZ–AlN and
there is only one calculated result for the ZB–BN piezoelec-
tric constant. For BN the discrepancy is very large compared TABLE XIII. Piezoelectric constants of BN, AlN, and GaN of ZB and WZ
to our result. Our result of the piezoelectric constant e 33 of structures transformed from the other ones in units of C/m2. The values in
square brackets indicate the transformed values.
WZ–AlN is estimated to be smaller than the experimental
data and other calculations. The difference between the other ZB WZ
results of the piezoelectric constants of ZB–GaN are large e 14
e 33 e 31
and it is still controversial.
Table XIII shows the transformability of the piezoelec- BN Present 20.64 20.85 0.27
tric constants between ZB and WZ with the transformation @ 20.61# @ 20.73# @0.37#
equation e 3352e 14 /) and e 3152e 14 /). The values in AlN Present 0.59 1.29 20.38
@0.89# @0.68# @ 20.34#
square brackets are transformed values. For example, GaN Present 0.50 0.63 20.32
@ 20.61# under 20.64 of BN is transformed from 20.85 and @0.55# @0.58# @ 20.29#
0.27, and @ 20.73# and @0.37# under 20.85 and 0.27 are

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J. Appl. Phys., Vol. 84, No. 9, 1 November 1998 Shimada, Sota, and Suzuki 4957

19
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