关键词: 自旋磁矩, 亚铁磁, 多铁性, 第一性原理计算

Abstract: We calculated the electronic properties of the crystal structures of multiferroic materials BiNi_xFe_1-xO_3(x=0,0.125,0.167,0.25,0.5) using the firstprinciples based on de nsity functional theory. Calculation results of band structures, Mulliken charge s and spin magnetic moments show that partial doping of Fe ions by Ni ions can m ake the system change from antiferromagnetic order to local ferrimagnetic order, and the total spin magnetic moments increase with the increase o f concentration of Ni doping. Ni doping significantly i nhibits the magnetic moment of Fe ions at specific sites, this is due to the electronics states of minority spin of Ni-e_g orbitals occupied by 50% and the superexchange interaction betwe en Fe and Ni ions.

Key words: ferrimagnetic, firstprinciple calculation, spin magnetic moment, multiferroic