Open AccessFirst principle study of Mg，Si and Mn co-doped GaN
Author(s) -
Haiying Xing,
Guanghan Fan,
Yong Zhang,
Degang Zhao
Publication year - 2009
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.58.450
Subject(s) - materials science , impurity , doping , absorption (acoustics) , condensed matter physics , density functional theory , metal , spin (aerodynamics) , analytical chemistry (journal) , atomic physics , optoelectronics , physics , chemistry , thermodynamics , computational chemistry , chromatography , metallurgy , composite material , quantum mechanics
Calculations of electronic structures and optical properties of Mg (or Si) and Mn co-doped GaN were carried out by means of first-principle plane-wave pesudopotential (PWP) based on density functional theory. The spin polarized impurity bands of deep energy levels were found for both systems. They are half metallic and suitable for spin injectors. Compared with GaNMnGaNMn-Mg exhibits a significant increase in TCwhile the 1.3eV absorption peak in GaNMn disappears due to addition of Mg. In additiona strong absorption peak due to 4T1(F)→4T2(F) transition of Mn4+ were observed near 1.1eV. NeverthelessGaNMn-Si failed to show increase of TCand the absorption peak was not observed at the low energy side.