吉林大学学报（理学版）2017，Vol.55Issue(2)：398-402,5.DOI:10.13413/j.cnki.jdxblxb.2017.02.36
多铁材料BiNixFe1-xO3(x=0~0.5)磁性的第一性原理计算
First-Principles Calculation on Magnetism of Multiferroic Materials BiNixFe1-xO3 (x=0—0.5)
摘要
Abstract
We calculated the electronic properties of the crystal structures of multiferroic materials BiNixFe1-x O3 (x=0,0.125,0.167,0.25,0.5)using the first-principles based on density functional theory.Calculation results of band structures,Mulliken charges and spin magnetic moments show that partial doping of Fe ions by Ni ions can make the system change from antiferromagnetic order to local ferrimagnetic order, and the total spin magnetic moments increase with the increase of concentration of Ni doping.Ni doping significantly inhibits the magnetic moment of Fe ions at specific sites,this is due to the electronics states of minority spin of Ni-eg orbitals occupied by 50% and the superexchange interaction between Fe and Ni ions.关键词
第一性原理计算/多铁性/自旋磁矩/亚铁磁Key words
first-principle calculation/multiferroic/spin magnetic moment/ferrimagnetic分类
数理科学引用本文复制引用
孙源,孙正昊,冷静,王丽丽,杨强,刘伟达,刘润茹..多铁材料BiNixFe1-xO3(x=0~0.5)磁性的第一性原理计算[J].吉林大学学报（理学版）,2017,55(2):398-402,5.基金项目
国家自然科学基金(批准号:51302019)、教育部新世纪优秀人才支持计划项目(批准号:NCET-13-0697)、吉林省科技厅国际合作项目(批准号:20130413047GH （批准号:51302019）
20140101100JC （）
14KG108)、吉林省产业技术研究与开发项目(批准号:2013C038-1)、吉林省教育厅"十二五"科学技术研究项目(批准号:2014273 （批准号:2013C038-1）
2014299)和吉林省留学归国人员资助项目(批准号:RL201308). （批准号:RL201308）
