A systematic density functional theory study of strain effects on the electronic band structure of the group-III nitrides (AlN, GaN, and InN) is presented. To overcome the deficiencies of the local-density and generalized gradient approximations the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional is used. Cross checks for GaN demonstrate good agreement between HSE and exact-exchange based calculations. We observe a pronounced nonlinear dependence of band-energy differences on strain. For realistic strain conditions in the linear regime around the experimental equilibrium volume a consistent and complete set of deformation potentials is derived.
REFERENCES
1.
S.
Nakamura
, Science
281
, 956
(1998
).2.
S.
Nakamura
, M.
Senoh
, S.
Nagahama
, N.
Iwasa
, T.
Yamada
, T.
Matsushita
, Y.
Sugimoto
, and H.
Kiyoku
, Appl. Phys. Lett.
69
, 4056
(1996
).3.
Y.
Taniyasu
, M.
Kasu
, and T.
Makimoto
, Nature (London)
441
, 325
(2006
).4.
B. S.
Kang
, F.
Ren
, B. P.
Gila
, C. R.
Abernathy
, and S. J.
Pearton
, Appl. Phys. Lett.
84
, 1123
(2004
).5.
S.
Kako
, C.
Santori
, K.
Hoshino
, S.
Götzinger
, Y.
Yamamoto
, and Y.
Arakawa
, Nature Mater.
5
, 887
(2006
).6.
H. S.
Jung
, Y. J.
Hong
, Y.
Li
, J.
Cho
, Y.
Kim
, and G.
Yi
, ACS Nano
2
, 637
(2008
).7.
Y. C.
Shen
, G. O.
Mueller
, S.
Watanabe
, N. F.
Gardner
, A.
Munkholm
, and M. R.
Kramers
, Appl. Phys. Lett.
91
, 141101
(2007
).8.
K. T.
Delaney
, P.
Rinke
, and C. G.
Van de Walle
, Appl. Phys. Lett.
94
, 191109
(2009
).9.
G. D.
Chen
, M.
Smith
, J. Y.
Lin
, H. X.
Jiang
, S. H.
Wei
, M. A.
Kahn
, and C. J.
Sun
, Appl. Phys. Lett.
68
, 2784
(1996
).10.
B.
Gil
, O.
Briot
, and R. L.
Aulombard
, Phys. Rev. B
52
, R17028
(1995
).11.
W.
Shan
, A. J.
Fischer
, J. J.
Song
, G. E.
Bulman
, H. S.
Kong
, M. T.
Leonard
, W. G.
Perry
, M. D.
Bremser
, and R. F.
Davis
, Appl. Phys. Lett.
69
, 740
(1996
).12.
P.
Misra
, U.
Behn
, O.
Brandt
, H. T.
Grahn
, B.
Imer
, S.
Nakamura
, S. P.
DenBaars
, and J. S.
Speck
, Appl. Phys. Lett.
88
, 161920
(2006
).13.
I.
Vurgaftman
and J. R.
Meyer
, J. Appl. Phys.
94
, 3675
(2003
).14.
P.
Perlin
, L.
Mattos
, N. A.
Shapiro
, and J.
Kruger
, J. Appl. Phys.
85
, 2385
(1999
).15.
S.
Chichibu
, T.
Azuhata
, T.
Sota
, H.
Amano
, and I.
Akasaki
, Appl. Phys. Lett.
70
, 2085
(1997
).16.
A. A.
Yamaguchi
, Y.
Mochizuki
, C.
Sasaoka
, A.
Kimura
, M.
Nido
, and A.
Usui
, Appl. Phys. Lett.
71
, 374
(1997
).17.
H. Y.
Peng
, M. D.
McCluskey
, Y. M.
Gupta
, M.
Kneissl
, and N. M.
Johnson
, Phys. Rev. B
71
, 115207
(2005
).18.
S. X.
Li
, J.
Wu
, E. E.
Haller
, W.
Walukiewicz
, W.
Shan
, H.
Lu
, and W. J.
Schaff
, Appl. Phys. Lett.
83
, 4963
(2003
).19.
S. L.
Chuang
and C. S.
Chang
, Phys. Rev. B
54
, 2491
(1996
).20.
M.
Suzuki
and T.
Uenoyama
, Jpn. J. Appl. Phys., Part 2
35
, L953
(1996
).21.
K.
Kim
, W. R. L.
Lambrecht
, and B.
Segall
, Phys. Rev. B
53
, 16310
(1996
).22.
J.
Heyd
, G. E.
Scuseria
, and M.
Ernzerhof
, J. Chem. Phys.
118
, 8207
(2003
).23.
J.
Heyd
, G. E.
Scuseria
, and M.
Ernzerhof
, J. Chem. Phys.
124
, 219906
(2006
).24.
G.
Kresse
and J.
Furthmüller
, Phys. Rev. B
54
, 11169
(1996
).25.
J. P.
Perdew
, K.
Burke
, and M.
Ernzerhof
, Phys. Rev. Lett.
77
, 3865
(1996
).26.
P.
Rinke
, M.
Winkelnkemper
, A.
Qteish
, D.
Bimberg
, J.
Neugebauer
, and M.
Scheffler
, Phys. Rev. B
77
, 075202
(2008
).27.
G. L.
Bir
and G. E.
Pikus
, Symmetry and Strain-Induced Effects in Semiconductors
(Wiley
, New York
, 1974
).28.
P.
Rinke
, A.
Qteish
, J.
Neugebauer
, C.
Freysoldt
, and M.
Scheffler
, New J. Phys.
7
, 126
(2005
).29.
K.
Shimada
, T.
Sota
, and K.
Suzuki
, J. Appl. Phys.
84
, 4951
(1998
).30.
Q.
Yan
, P.
Rinke
, M.
Scheffler
, and C. G.
Van de Walle
(unpublished).© 2009 American Institute of Physics.
2009
American Institute of Physics
You do not currently have access to this content.
