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

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

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.

Keywords: GGA+U electronic structures projected density of states In_1-xGa_xN

Received: 08 March 2013
Revised: 08 May 2013
Accepted manuscript online:

PACS:	02.60.Cb	(Numerical simulation; solution of equations)
	03.75.Hh	(Static properties of condensates; thermodynamical, statistical, and structural properties)

Fund: 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.

Corresponding Authors: Zhao Guo-Zhong
E-mail: guozhong-zhao@126.com

Cite this article:

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 2013 Chin. Phys. B 22 120205

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

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