Ab initio study of ZnO- and GaN-based diluted magnetic semiconductors and its magnetic properties

作者：Kang BS^*; Kim WC; Shong YY; Kang HJ

来源：Journal of Crystal Growth, 2006, 287(1): 74-77.

DOI：10.1016/j.jcrysgro.2005.10.046

• defects
• amagnetism
• ZnO
• diluted magnetic semiconductors

We study the magnetic and electronic properties of V- and Mn-doped hexagonal ZnO and cubic GaN by using the full-potential linear muffin-tin orbital method. The calculations are made at several concentrations from about 4% to 12% of dopant atoms in the 48 and 64 atoms supercell for ZnO and GaN, respectively. For Zn1-xMxO (M = V and Mn) at x = 0.083 (pair impurities), the energetically favorable magnetism is the antiferromagnetic states. For V-doped ZnO with the defect, the results show that it is strongly correlated between the energy states by the defect of Zn or O site and those by V impurity in ZnO.

• 出版日期2006-1-18