GGA+U study of the electronic energy bands and state density of the wurtzite In_(1-x)Ga_xN  

作　　者：王伟华 赵国忠 梁希侠 

机构地区：[1]Department of Physics, Inner Mongolia University [2]Department of Physics, Capital Normal University

出　　处：《Chinese Physics B》2013年第12期58-64,共7页中国物理B（英文版）

基　　金：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);the Domestic Visiting Program for the Graduate Students of Inner Mongolia University,China

摘　　要：The electronic band structures, densities of states （DOSs）, and projected densities of states （PDOSs） of the wurtzite In1-xGaxN 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 In1-xGaxN. 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.The electronic band structures, densities of states （DOSs）, and projected densities of states （PDOSs） of the wurtzite In1-xGaxN 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 In1-xGaxN. 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 In1-xGaxN 

分 类 号：P511[天文地球—地质学]