GGA+U study of the electronic energy bands and state density of the wurtzite In1-xGaxN

doi:10.1088/1674-1056/22/12/120205

中国物理B ›› 2013, Vol. 22 ›› Issue (12): 120205-120205.doi: 10.1088/1674-1056/22/12/120205

GGA+U study of the electronic energy bands and state density of the wurtzite In_1-xGa_xN

王伟华^a, 赵国忠^{a b}, 梁希侠^a

a Department of Physics, Inner Mongolia University, Hohhot 010021, China;
b Department of Physics, Capital Normal University, Beijing 100048, China

收稿日期:2013-03-08 修回日期:2013-05-08 出版日期:2013-10-25 发布日期:2013-10-25
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 50971094), the Natural Science Foundation of Beijing, China (Grant Nos. KZ201310028032 and 1092007), and the Domestic Visiting Program for the Graduate Students of Inner Mongolia University, China.

GGA+U study of the electronic energy bands and state density of the wurtzite In_1-xGa_xN

Wang Wei-Hua (王伟华)^a, Zhao Guo-Zhong (赵国忠)^{a b}, Liang Xi-Xia (梁希侠)^a

a Department of Physics, Inner Mongolia University, Hohhot 010021, China;
b Department of Physics, Capital Normal University, Beijing 100048, China

Received:2013-03-08 Revised:2013-05-08 Online:2013-10-25 Published:2013-10-25
Contact: Zhao Guo-Zhong E-mail:guozhong-zhao@126.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 50971094), the Natural Science Foundation of Beijing, China (Grant Nos. KZ201310028032 and 1092007), and the Domestic Visiting Program for the Graduate Students of Inner Mongolia University, China.

摘要/Abstract

摘要： The electronic band structures, densities of states (DOSs), and projected densities of states (PDOSs) of the wurtzite In_1-xGa_xN with x=0, 0.0625, 0.125 are studied using the generalized-gradient approximation (GGA) and GGA+U in density functional theory. Our calculations suggest that in the case of wurtzite InN it is important to apply an on-site Hubbard correction to both the d states of indium and the p states of nitrogen in order to recover the correct energy level symmetry and obtain a reliable description of the InN band structure. The method is used to study the electronic properties of the wurtzite In_1-xGa_xN. The conduction band minimum (CBM) energy increases, while the valence band maximum (VBM) energy decreases with the increase of the gallium concentration. The effect leads to broadening the band gap (BG) and the valence band width (VBW). Furthermore, the compressive strain in the crystal can cause the BG and the VBW to increase with the increase of gallium concentrations.

关键词: GGA+U, electronic structures, projected density of states, In_1-xGa_xN

Abstract: The electronic band structures, densities of states (DOSs), and projected densities of states (PDOSs) of the wurtzite In_1-xGa_xN with x=0, 0.0625, 0.125 are studied using the generalized-gradient approximation (GGA) and GGA+U in density functional theory. Our calculations suggest that in the case of wurtzite InN it is important to apply an on-site Hubbard correction to both the d states of indium and the p states of nitrogen in order to recover the correct energy level symmetry and obtain a reliable description of the InN band structure. The method is used to study the electronic properties of the wurtzite In_1-xGa_xN. The conduction band minimum (CBM) energy increases, while the valence band maximum (VBM) energy decreases with the increase of the gallium concentration. The effect leads to broadening the band gap (BG) and the valence band width (VBW). Furthermore, the compressive strain in the crystal can cause the BG and the VBW to increase with the increase of gallium concentrations.

Key words: GGA+U, electronic structures, projected density of states, In_1-xGa_xN

中图分类号: (Numerical simulation; solution of equations)

02.60.Cb

03.75.Hh (Static properties of condensates; thermodynamical, statistical, and structural properties)

王伟华, 赵国忠, 梁希侠. GGA+U study of the electronic energy bands and state density of the wurtzite In_1-xGa_xN[J]. 中国物理B, 2013, 22(12): 120205-120205.

Wang Wei-Hua (王伟华), Zhao Guo-Zhong (赵国忠), Liang Xi-Xia (梁希侠). GGA+U study of the electronic energy bands and state density of the wurtzite In_1-xGa_xN[J]. Chin. Phys. B, 2013, 22(12): 120205-120205.

参考文献 34

[1]	Liu C, Ren Z W, Chen X, Zhao B J, Wang X F, Yin Y A and Li S T 2013 Chin. Phys. B 22 058502
[2]	Aschenbrenner T, Dartsch H, C. Kruse, Anastasescu M, Stoica M, Gartner M, Pretorius A, Rosenauer A, Wanger T and Hommel D 2010 J. Appl. Phys. 108 063533
[3]	Zhang K, Cao M Y, Chen Y H, Yang L Y, Wang C, Ma X H and Hao Y 2013 Chin. Phys. B 22 057304
[4]	Shan W, Walukiewicz W, Haller E E, Little B D, Song J J, McCluskey M D, Johnson N M, Feng Z C, Schurman M and Stall R A 1998 J. Appl. Phys. 84 4452
[5]	Sanford N A, Munkholm A, Krames M R, Shapiro A, Levin I, Davydov A V, Sayan S, Wielunski L S and Madey T E 2005 Phys. Stat. Sol. (c) 7 2783
[6]	Yildiz A, Ożtuŕk M K, Bosi M, Ożçelik S and Kasap M 2009 Chin. Phys. B 18 4007
[7]	Zhang X Y, Chen Z W, Qi Y P, Feng Y, Zhao L, Qi L, Ma M Z, Liu R P and Wang W K 2007 Chin. Phys. Lett. 24 1032
[8]	Furthmüller J, Hahn P H, Fuchs F and Bechstedt F 2005 Phys. Rev. B 72 205106
[9]	Maurya T K, Kumar S and Auluck S 2010 Opt. Commun. 283 4655
[10]	Cococcioni M and de Gironcoli S 2005 Phys. Rev. B 71 035105
[11]	Vladimir I A, Jan Z and Ole K A 1991 Phys. Rev. B 44 943
[12]	Terentjevs A, Catellani A, Prendergast D and Cicero G 2010 Phys. Rev. B 82 165307
[13]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[14]	Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti G L, Cococcioni M, Dabo I, Corso A D, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen A P, Smogunov A, Umari P and Wentzcovitch R M 2009 J. Phys.: Condens. Matter 21 395502
[15]	Butcher K S A and Tansley T L 2005 Superlattice and Microstructures 38 1
[16]	Methfessel M and Paxton A T 1989 Phys. Rev. B 40 3616
[17]	Kokalj A 2003 Comput. Mater. Sci. 28 155
[18]	Janotii A, Segev D and Van de Walle C G 2006 Phys. Rev. B 74 045202
[19]	Korotin M, Fujiwara T and Anisimov V 2000 Phys. Rev. B 62 5696
[20]	King P D C, Veal T D, McConvile C F, Fuchs F, Furthmüller J, Bechstedt F, Schörmann J, As D J, Lischka K, Lu H and Schaff W J 2008 Phys. Rev. B 77 115213
[21]	Furthmüller J, Hahn P H, Fuchs F and Bechstedt F 2005 Phys. Rev. B 72 205106
[22]	Christensen N E and Gorczyca I 1994 Phys. Rev. B 50 4397
[23]	Zhang S, Shi J J, Zhu S G, Wang F, Yang M and Bao Z Q 2010 Phys. Lett. A 374 4767
[24]	Stampfl C and Van de Walle C G 1999 Phys. Rev. B 59 5521
[25]	Yeo Y C, Chong T C and Li M F 1997 J. Appl. Phys. 83 1429
[26]	Liou B T, Lin C Y, Yen S H and Kuo Y K 2005 Opt. Commun. 249 217
[27]	Gavrilenko V I and Wu R Q 2000 Phys. Rev. B 61 2632
[28]	Wu J, Walukiewicz W, Shan W, Yu K M and Ager J W 2003 J. Appl. Phys. 94 4457
[29]	Piper L F, Veal T D, Jefferson P H and McConville C F 2005 Phys. Rev. B 72 245319
[30]	Wu J, Walukiewicz W, Yu K M, Ager J W and Haller E E 2002 Appl. Phys. Lett. 80 4741
[31]	Wei S H and Zunger A 1988 Phys. Rev. B 37 8958
[32]	Wei S H and Zunger A 1998 Appl. Phys. Lett. 72 2011
[33]	Ferhat M, Furthmüller J and Bechstedt F 2002 Appl. Phys. Lett. 80 1394
[34]	Tit N 2010 J. Alloys Compd. 503 529

GGA+U study of the electronic energy bands and state density of the wurtzite In_1-xGa_xN

GGA+U study of the electronic energy bands and state density of the wurtzite In_1-xGa_xN

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