摘要
采用基于密度泛函理论的第一性原理平面波赝势法计算不同Mn浓度掺杂GaN晶体的电子结构和光学性质.计算结果表明Mn掺杂GaN使得Mn 3d与N2p轨道杂化,产生自旋极化杂质带,材料表现为半金属性,非常适于自旋注入,说明该种材料是实现自旋电子器件的理想材料,折射率在带隙处出现峰值,紫外区光吸收系数随Mn浓度的增加而增大.
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-xMnx N 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.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2008年第10期6513-6519,共7页
Acta Physica Sinica
基金
国家自然科学基金(批准号:50602018)
广东省自然科学基金(批准号:06025083)
广东省科技攻关计划(批准号:2006A10802001)
广州市科技攻关重大项目(批准号:2005Z12D0071)
粤港关键领域重点突破项目(批准号:207A010501008)资助的课题.~~
