Open AccessElectronic structure and optical properties of GaN with Mn-doping
Author(s) -
Haiying Xing,
Guanghan Fan,
Degang Zhao,
Miao He,
Yong Zhang,
Zhou Tianming
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.6513
Subject(s) - materials science , electronic structure , electronic band structure , density functional theory , band gap , doping , atomic orbital , impurity , density of states , condensed matter physics , refractive index , plane wave , attenuation coefficient , atomic physics , molecular physics , optoelectronics , optics , electron , physics , computational chemistry , chemistry , quantum mechanics
Calculations of the electronic structure and the density of states of GaN with Mn are carried out by means of first-principles plane-wave pesudopotential method based on density functional theory. The results reveal a 100% spin polarized impurity band in band structure of Ga1-xMnxN due to hybridization of Mn 3d and N 2p orbitals. The material is half metallic and suited for spin injectors. In addition, a peak of refractive index can be observed near the energy gap. The absorption coefficient increases in the UV region with the increase of the Mn content.