Citation: FAN Yu-Qin, HE A-Ling. Half-Metallic Properties of Mn-AlN and Cr-AlN Based on First-Principles[J]. Acta Physico-Chimica Sinica, ;2010, 26(10): 2801-2806. doi: 10.3866/PKU.WHXB20101021 shu

Half-Metallic Properties of Mn-AlN and Cr-AlN Based on First-Principles

FAN Yu-Qin ^1, ,
HE A-Ling ²

1.
1. College of Mathematics and Physics, Chongqing University of Science and Technology, Chongqing 401331, P. R. China;
2. College of Physics, Chongqing University, Chongqing 400044, P. R. China

Received Date: 15 April 2010
Available Online: 27 September 2010
Fund Project: 重庆市自然科学基金(CSTC2007BB4137) 资助项目 (CSTC2007BB4137)

The band structures, density of states (DOS), and magnetic properties of wurtzite Mn-AlN and Cr-AlN were studied using density functional theory (DFT) with the generalized gradient approximation (GGA) for the exchange-correlation potential. The results indicate that the half-metallic gap of Mn-AlN and Cr-AlN decreases as the Mn/Cr doping concentration increases. This probably results froman increase in the interaction between Mn and Mn or Cr and Cr atoms and a decrease in the hybridization of Mn/Cr 3d and N 2p states with increasing the Mn/Cr doping concentration, which results in a smaller spin-exchange splitting so the half-metallic gap is reduced. Additionally, with the same doping concentration, the half-metallic gap of Mn-AlN is larger than that of Cr-AlN. This is due to the lower Mn 3d states compared to the Cr 3d states and the hybridization of Mn 3d and N 2p states being stronger in Mn-AlN, which leads to a larger spin-exchange splitting so the conduction band minimum of the down spin bands moves far away fromthe Fermi level and the half-metallic gap of Mn-AlN becomes larger.
- AlN,
- Transition metal doping,
- Half-metal,
- Band structure,
- State density
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