Electronic structure and optical properties of GaN with Mn-doping

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.

National Natural Science Foundation of China 50602018 Natural Science Foundation of Guangdong Province, China 06025083 Research Program of Science and Technology of Guangdong Province, China 2006A10802001 Key Program of Science and Technology Research of Guangzhou, Guangdong Province, China 2005Z12D0071 Guangdong Province and Hongkong, China 207A010501008 Project supported by the National Natural Science Foundation of China (Grant No. 50602018), the Natural Science Foundation of Guangdong Province, China (Grant No. 06025083), the Research Program of Science and Technology of Guangdong Province, China (Grant No. 2006A10802001), the Key Program of Science and Technology Research of Guangzhou, Guangdong Province, China (Grant No. 2005Z12D0071), and the Crucial Field and Key Breakthrough Project of Guangdong Province and Hongkong, China (Grant No. 207A010501008)