Computational Materials Science 48 (2010) 768–772

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Computational Materials Science

journal homepage: www.elsevier.com/locate/commatsci

First-principles calculations of pressure-induced phase transformation

in AlN and GaN
H.Y. Xiao a,*, X.D. Jiang b,**, G. Duan a, Fei Gao c, X.T. Zu a, W.J. Weber c
a
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, People’s Republic of China
b
Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, People’s Republic of China
c
Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352, USA

a r t i c l e i n f o a b s t r a c t

Article history: Ab initio total energy calculations have been carried out to study pressure-induced wurtzite and zinc-
Received 5 January 2010 blende to rocksalt phase transformation in AlN and GaN. The effects of d electrons on the phase transition
Received in revised form 17 March 2010 pressure and pressure coefficients of band gap have been studied. It is shown that the presence of Ga 3d
Accepted 18 March 2010
electrons do have a certain effect on the transition pressure, while other factors such as the variation of
Available online 14 April 2010
charge distribution with pressure should also be considered to explain the higher phase transition pres-
sure for GaN than AlN. Our calculations also show that Ga 3d electrons affect the pressure coefficients of
Keywords:
band gap slightly.
Gallium nitride
Aluminum nitride
Ó 2010 Elsevier B.V. All rights reserved.
First-principles calculation
Pressure
Phase transformation

1. Introduction phase. Upon the application of a sufficient hydrostatic pressure,

Among the III–V compound semiconductors the nitrides have
attracted particular interest because they are characterized by
wide band gaps, high thermal conductivity, low dielectric constant
and large bulk moduli [1]. These properties make the nitrides
promising materials for technological developments of opto- and
micro-electronic devices working in the ultraviolet spectral region
and under high temperature conditions [2–6]. In particular, the ni-
trides have been successfully used in the construction of blue-light
emitting and laser diodes by Nakamura and co-workers [7,8]. As a
consequence, a great deal of fundamental and applied research has
been done to characterize not only their important optical and
electronic properties [3,7–9], but also their mechanical and struc-
tural responses when subjected to extremely high pressure
[1,10–24].
Under ambient condition, the group-III nitrides AlN and GaN
crystallize in the wurtzite (WZ) phase. Meanwhile, the metastable
zinc-blende (ZB) phases have been synthesized by epitaxial growth
on suitable substrates [25,26]. The ZB phase has several advantages
for device applications, including easy cleavage, smaller band gap,
and higher carrier mobilities [27], as compared with the hexagonal
* Corresponding author.
** Corresponding author.
E-mail addresses: hyxiao@uestc.edu.cn (H.Y. Xiao), jiangxdong@163.com (X.D.
Jiang).
both phases transform to the rocksalt (RS) structure as most
of the four-coordinated binary compound semiconductors
[1,2,5,6,11,4–17,20–22,28,29]. In spite of several experimental
and theoretical investigations, discrepancy exists in the reported
phase transition pressure due to the various approximations and
computational methods, and the sensitivity of the experimental
techniques and the nature of the samples. Also, the transition pres-
sure for GaN is much larger than that for AlN. A systematic inves-
tigation of the optical and structural properties of III–V nitrides
under pressure has been performed by Christensen and Gorczyca
using self-consistent linear muffin-tin-orbital calculations [17].
The transition pressure for WZ ? RS phase transition was pre-
dicted to be 16.6 and 51.8 for AlN and GaN, respectively. In the case
of ZB ? RS phase transition, the transition occurs at 7.1 GPa for AlN
and 42.1 GPa for GaN [22]. The fact that GaN and AlN have such dif-
ferent transition pressures in spite of their very similar ionicities
has been explained by the presence of Ga 3d states [17]. In our pre-
vious work, it was revealed that the phase transformation mecha-
nism is independent of the existence of 3d electrons in GaN [30].
These studies raise the following question: what is the phase tran-
sition pressure difference if the Ga 3d electrons are frozen in the
core? Hence, one main objective of the present work is to investi-
gate the effects of d electrons on the phase transition pressure.
The pressure behavior of the optical and electronic properties in
III–V nitride semiconductors has also attracted much theoretical
and experimental attention [17,31–36], since the studies of the

0927-0256/$ - see front matter Ó 2010 Elsevier B.V. All rights reserved.
doi:10.1016/j.commatsci.2010.03.028
 H.Y. Xiao et al. / Computational Materials Science 48 (2010) 768–772
pressure dependence of optoelectronic properties in semiconduc-
tors can provide additional valuable information about the elec-
tronic band structure and optical properties. Another reason may
be due to the very rapid improvement in both experimental and
computational techniques. An interesting phenomenon is that
AlN (>5 eV) has band gap value that is significantly larger than that
of GaN (3.4 eV). A high-pressure experiment undertaken for GaN
and InN showed that the effect of pressure is to increase the band
gap of these nitrides [37]. Akamaru et al. reported that the direct
band gap of AlN shift towards higher energy at a rate of
49 ± 1 meV/GPa [12]. This is different from the cases of other III–
V semiconductors in which the energy gap decreases with pressure
[38]. However, confidence in the picture of the physical properties
of the materials of interest will only be gained by a consensus of a
number of independent studies, and a fully consistent picture is
still lacking [2]. In this paper, first-principles electronic structure
calculations have been performed on AlN and GaN to study the ef-
fects of d electrons on the WZ ? RS and ZB ? RS phase transition
pressure and on the pressure coefficients of the band gap.
2. Computational method
All the calculations are performed with the Vienna ab initio sim-
ulation package (VASP) [39]. The interaction between ions and
electrons is described using the projector augmented wave method
[40], and the exchange–correlation functional is determined within
the generalized gradient approximation (GGA) parametrized by
Perdew and Wang. For both nitrides investigated, three phases
are considered: wurtzite, zinc-blende and rocksalt structures, with
the Ga 3d as either valence (d-val) or core (d-core) states. Accurate
convergence studies are performed to achieve an absolute conver-
gence of a few meV for every electronic level. In all cases, the sum-
marization over the Brillouin zone is carried out with a k-point
sampling [41] of 19  19  19 mesh in reciprocal space. The basis
set for valence electrons consists of plane waves with a cutoff en-
ergy of 500 eV.
3. Results and discussion
3.1. WZ ? RS and ZB ? RS phase transition
The structures of GaN in WZ, ZB and RS phases have been opti-
mized over the pressure range from 0 to 25 GPa for AlN and to
90 GPa for GaN. The optimized structural parameters under ambi-
ent pressure are listed in Table 1 as compared with available
experimental values. For WZ phases, the lattice constants are
a = 3.128 Å and c = 4.991 Å for AlN, and a = 3.22 Å and c = 5.242 Å
for GaN. In the case of ZB phases, the lattice constants are
4.403 Å for AlN and 4.547 Å for GaN. For RS phases, the lattice
Table 1
The calculated structural parameters at zero pressure for the wurtzite (WZ), zinc-blende (ZB), and rocksalt (RS) structures of AlN and GaN with available experimental values. Pt:
transition pressure.
Compound Lattice constant (Å)
WZ phase ZB phase
Present Exp. [43] Present
AlN a = 3.128 c = 4.991 a = 3.111 c = 4.978 4.403
GaN (d-val) a = 3.22 c = 5.242 a = 3.190 c = 5.189 4.547
GaN (d-core) a = 3.244 c = 5.279 4.582
769
parameters are 4.068 Å and 4.269 Å for AlN and GaN, respectively.
Numerous ab initio calculations have been carried out on GaN ([2]
and reference therein) and AlN ([42] and reference therein) and the
structural parameters reported are comparable to our results. All
these results are in good agreements with experimental measure-
ments and our previous calculations [26,43–48]. For GaN, the re-
sults obtained from freezing the Ga 3d electrons are also listed in
Table 1 for comparison. It can be seen that when the Ga 3d elec-
trons are treated as core electrons, the structural parameters
change slightly.
To predict the phase transition pressure, we calculated the var-
iation of Gibbs free energy for the three phases considered, which
is given by G ¼ E þ PV  TS. The calculations are performed at zero
temperature and hence, the Gibbs free energy becomes equal to
the enthalpy, H ¼ E þ PV. For a given pressure, a stable phase is
one for which the enthalpy has its lowest value. The variation of
enthalpy with pressure for AlN is illustrated in Fig. 1a. As shown
in the figure, the WZ ? RS and ZB ? RS transition pressures for
AlN are nearly the same. The transition pressure of 12 GPa is com-
parable with experimental values [45,49,50]. Fig. 1b shows the en-
thalpy as a function of pressure for GaN with the Ga 3d electrons
treated as valence electrons. In this case, the transition pressure
are 31 and 44 GPa for WZ ? RS and ZB ? RS phase transition,
respectively, which are in reasonable agreement with experimen-
tal values of 37–52.2 GPa [51–54]. It is clear that the phase transi-
tion pressure for GaN is larger than that for AlN. The transition
mechanism and the corresponding activation energies for
WZ ? RS phase transition in AlN and GaN have been investigated
by Cai and Chen [16] using first-principles method. It was reported
that the energy barrier is 0.287 eV/pair for AlN at transition pres-
sure of 9.8 GPa and 0.384 GPa for GaN at transition pressure of
44.5 GPa. Christensen and Gorczyca explained that the much dif-
ferent transition pressure for GaN and AlN is due to the presence
of Ga 3d states [17]. To explore the role of Gd 3d electrons in the
phase transition, we further investigate the case of freezing Gd
3d electrons to see if there are any changes in the phase transition
pressure. As the Gd 3d electrons are frozen, it is found that the
main effect of freezing the d electrons is to shift the transition pres-
sure downwards in pressure, resulting in the transition pressure
decreasing from 31 to 24 GPa and from 44 to 33 GPa for WZ ? RS
and ZB ? RS phase transition, respectively (as shown in Fig. 1b and
c). The same phenomenon has been observed by Serrano et al. [22]
who reported that the transition pressure decreases from 42.9 to
33.7 GPa in the case of GaN and from 11.1 to 10.0 GPa in the case
of InN as the d electrons are frozen. Comparing the phase transition
pressure for AlN and GaN (d-core states), the transition pressure
for GaN remains larger than that for AlN. Hence, we suggest that
some other factors should also be taken into account to explain
the higher phase transition pressure in GaN.
Transition pressure Pt (GPa)
RS phase WZ ? RS ZB ? RS
Exp. [44] Present Exp. [45] Present Exp. Present Exp.
4.38 4.068 4.045 12 22.9 [49] 12
14–20 [50]
14–16.6 [45]
4.49 4.269 4.234 [70] 31 37 [51] 44
52.2 ± 3.0 [52]
47 [53]
42 [54]
4.274 24 33
770 H.Y. Xiao et al. / Computational Materials Science 48 (2010) 768–772
Fig. 1. Variation of enthalpy with pressure for WZ ? RS and ZB ? RS phase
transition in (a) AlN; (b) GaN as the semicore d electrons of the cation are free; (c)
GaN as the semicore d electrons of the cation are frozen.
3.2. Electronic properties of AlN and GaN
Based on the optimized geometries, we further investigate the
variation of bond length and the relative Bader charge of nitrogen
as a function of pressure for AlN and GaN in ZB phases. Fig. 2a
shows the variation of hAl–Ni and hGa–Ni bond length contraction
with pressure. It is shown that the compressibility of hGa–Ni bond
is very similar to that of hAl–Ni bond. The bulk moduli for ZB AlN
and GaN have been reported to be 210 and 196 GPa (or 215 GPa)
[22], also indicating the similar compressibility of the hAl–Ni and
hGa–Ni covalent bonds. Fig. 2b shows the variation of the relative
Bader charge of nitrogen as a function of pressure. The relative
charges are obtained with respect to the charge at zero pressure.
The Bader charge at 0 GPa is determined to be 2.343 and 1.482
|e| for AlN and GaN, respectively. As shown in Fig. 2b, the relative
Bader charge for GaN increases more significantly with pressure
Fig. 2. (a) Evolution of bond length contraction with pressure; (b) variation of
relative Bader charge with pressure.
than AlN, for which the relative Bader charge changes slightly with
increasing pressure, indicative of much stronger covalent interac-
tion in GaN for a given pressure. Using density functional perturba-
tion theory Saib et al. [24] studied the variation of the Born
effective charge versus pressure for ZB AlN. It was also found that
as the pressure rises, the rate of change for the Born effective
charge is small. When the 3d electrons are treated as core elec-
trons, the variation of the Bader charge with pressure is similar
to the case of treating the 3d electrons as valence electrons. For
wurtzite AlN and GaN the iconicity is 0.778 and 0.754, and the Phil-
lips iconicity is 0.5 and 0.449, respectively [17], indicating a similar
iconicity for both compounds under ambient condition. However,
the response of the hAl–Ni and hGa–Ni covalent bond to pressure
are evidently different. The much stronger interaction in GaN for
a given pressure suggests that GaN should overcome a higher en-
ergy barrier than AlN before phase transformation [16].
3.3. Pressure dependence of the band gaps of AlN and GaN
To study the pressure dependence of the band gaps of AlN and
GaN, we calculate the band structures under the pressure ranging
from 0 to 25 GPa for AlN and to 80 GPa for GaN in WZ, ZB and RS
phases. Generally, when compared to experimental results, DFT
method systematically underestimates by about 30–40% the band
gap in insulators and semiconductors. In the present work, the
band gap values for AlN are 4.05 and 3.97 eV for WZ and ZB phases,
respectively. In the case of GaN, the corresponding values are 1.624
and 1.465 eV, respectively. These values are shown to be smaller
than previous calculations [11,14,55], which may be due to the dif-
ferent pseudopotentials employed. Although our results are signif-
icantly smaller than experimental measurements [17], the relative
values are still of physical meaning. Similar to other calculations
 H.Y. Xiao et al. / Computational Materials Science 48 (2010) 768–772
[14], our calculations show that both the WZ and ZB phases are di-
rect band gap semiconductors, at the C-point, while the RS form is
an indirect-band-gap semiconductor.
Fig. 3a shows the band gap values as a function of pressure dur-
ing the pressure range 0–12 GPa for WZ and ZB phases and 12–
24 GPa for RS phases in AlN. As shown in the figure, the band
gap increases sharply as the structure transforms from the WZ or
ZB to RS phase. Before phase transition, the energy gap increases
with a coefficient of 38 and 41 meV/GPa for WZ and ZB phases,
respectively. The band gap of AlN has been studied extensively
both experimentally [12,56–60] and theoretically [1,17,29,61–
69]. Akamaru et al. [12] studied the effect of pressure on the bad
gap at room temperature by measuring the optical-absorption
edge of single crystals of each substance pressurized in a sap-
phire-anvil cell and the pressure coefficient for the direct C ? C
transition was measured to be 49 ± 1 meV/GPa. Several different
theoretical studies such as linear muffin-tin-orbital and pseudopo-
Fig. 3. Pressure dependence of band gap values for (a) AlN, (b) GaN (Ga: d-core); (c)
GaN (Ga: d-val) in WZ, ZB and RS phases.
771
tentials calculations have been performed and the values ranged
from 27 to 45 meV/GPa have been reported [1,9,17,29,61].
Although most of the first-principles calculations significantly
underestimate the band gap at ambient pressure, they, instead,
have yielded good pressure dependence of band gap, as compared
with experiments. After phase transition, the indirect band gap of
rocksalt phase of AlN shift towards higher energy at a relatively
smaller rate of 30 meV/GPa.
In the case of GaN, the effect of pressure is also to increase the
band gap; while the band gap decreases considerably after struc-
tural transformation, much different from the behavior of AlN.
For GaN, as the 3d electrons are treated as valence electrons, the
pressure coefficients of the direct band gap at the C point are about
30 meV/GPa for wurtzite and 26 meV/GPa for zinc blende phases.
Comparing the cases with and without 3d electrons considered,
as shown in Fig. 3b and c, we found the consideration of 3d elec-
trons as valence electrons changes the band gap very slightly.
4. Conclusions
Pressure-induced WZ ? RS and ZB ? RS phase transformation
in AlN and GaN has been investigated by generalized density
approximation method within the frame of density functional the-
ory. The phase transitions are predicted to occur at 12 GPa for AlN,
and 31 and 44 GPa for WZ and ZB GaN, respectively. These results
agree well with available experimental values and other theoreti-
cal calculations. To explain the higher phase transition pressure
for GaN than AlN, we studied the effects of Ga 3d electrons on tran-
sition pressure. The main effect of freezing the d electrons is to
shift the transition pressure downwards in pressure, resulting in
the transition pressure decreasing from 31 to 24 GPa and from
44 to 33 GPa for WZ ? RS and ZB ? RS phase transition, respec-
tively. It is shown that as the 3d electrons are treated as core elec-
trons, the transition pressure for GaN is still much larger than that
for AlN, suggesting that some other factors should also be taken
into account to explain the higher phase transition pressure in
GaN. Further detailed structural and Bader charge analysis show
that the compressibility of the hAl–Ni bond is similar to that of
hGa–Ni bond, while the response of these two covalent bonds to
pressure is different. For both AlN and GaN, the effect of pressure
is to increase the band gaps. However, after phase transformation
the band gap increases for AlN, while it decreases considerably for
GaN. It is also shown that Ga 3d electrons have negligible effect on
the pressure coefficients of band gap.
Acknowledgement
This research was supported by the Division of Materials Sci-
ences and Engineering, Office of Basic Energy Sciences, US Depart-
ment of Energy under Contract DE-AC05-76RL01830.
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