Insulator-half metal transition driven by hole doping: a density functional study of Sr-doped La2VMnO6.
La2VMnO6 is an insulating ferrimagnet experimentally. By substituting La with Sr, La2-xSrxVMnO6 (x = 0.5, 1.0, 1.5, 2.0) was investigated using the density functional theory. Our results indicated that half metallic properties are obtained for x = 0.5, 1.5, 2.0. For x = 1.0, it is insulating. With the increase of hole doping, the holes initially go to V 3d orbitals for x = 0.5, 1.0, and after that, the holes go to the Mn 3d orbitals for x = 1.5, 2.0. Ferrimagnetic coupling between V and Mn is found to be the ground state for x = 0.5, 1.5, while for x = 1.0 and 2.0, ferromagnetic and antiferromagnetic couplings between Mn and Mn are competitive for the ground state.
State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, P. R. China. ywang_2012@ciac.ac.cn zjwu@ciac.ac.cn.
Ningning
N
Zu
Jing
J
Wang
Ying
Y
Wang
Zhijian
Z
Wu