Energy Stabilities, Magnetic Properties, and Electronic Structures of Diluted Magnetic Semiconductor Zn1-xMnxS（001） Thin Films  

Zn1-xMnxS（001）稀磁半导体薄膜的能量稳定性、磁性和电子结构

作　　者：李丹[1] 李磊[2] 梁春军[1] 牛原[1] 

机构地区：[1]北京交通大学物理系,北京100044 [2]北京大学物理系,北京100871

出　　处：《Chinese Journal of Chemical Physics》2011年第1期47-54,I0003,共9页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China （No.60776039 and No.60406005）, the Natural Science Foundation of Beijing （No.3062016）, and the School Foundation of Beijing Jiaotong University.

摘　　要：We investigate the electronic and magnetic properties of the diluted magnetic semiconductors Zn1-xMnxS（001） thin films with different Mn doping concentrations using the total energy density functional theory. The energy stability and density of states of a single Mn atom and two Mn atoms at various doped configurations and different magnetic coupling state were calculated. Different doping configurations have different degrees of p-d hybridization, and because Mn atoms are located in different crystal-field environment, the 3d projected densities of states peak splitting of different Mn doping configurations are quite different. In the two Mn atoms doped, the calculated ground states of three kinds of stable configurations are anti-ferromagnetic state. We analyzed the 3d density of states diagram of three kinds of energy stability configurations with the two Mn atoms in different magnetic coupling state. When the two Mn atoms are ferromagnetic coupling, due to d-d electron interactions, density of states of anti-bonding state have significant broadening peaks. As the concentration of Mn atoms increases, there is a tendency for Mn atoms to form nearest neighbors and cluster around S. For such these configurations, the antiferromagnetic coupling between Mn atoms is energetically more favorable.

关 键 词：Zn1-xMnxS（001） thin film Electronic structure Diluted magnetic semiconductor 

分 类 号：O[理学]