Co掺杂锶铁氧体SrFe_(12)O_(19)磁性机理的理论研究  

Theoretical Study on the Magnetic Mechanism of Co-doped Strontium Hexaferrite SrFe_(12)O_(19)

作　　者：李强[1] 王藩侯[1] 黄多辉[1] 曹启龙[1] 杨俊升[1] 万明杰[1] 邵菊香[1] 

机构地区：[1]宜宾学院计算物理四川省高等学校重点实验室,四川宜宾644007

出　　处：《宜宾学院学报》2014年第6期33-35,共3页Journal of Yibin University

基　　金：宜宾市重点科技项目(2012SF034);四川省教育厅项目(13ZA0198;13ZB0211)

摘　　要：采用第一性原理方法研究了Co掺杂锶铁氧体SrFe_(12)O_(19)的磁性机理.对未掺杂和掺杂后体系的基态能量、电子结构、态密度进行了计算分析.计算结果表明预测的未掺杂的SrFe_(12)O_(19)呈现出亚铁磁性,Fe原子2a、2b、12k晶位的磁矩与4f1、4F2晶位的磁矩反平行排列;Co在SrFe_(12)O_(19)中优先占据2a晶位,并能够有效增强SrFe_(12)O_(19)的磁性.The magnetic mchanism of Co-dope strontium hexaferrite SrFe12O19 was studied using first-principles method.Ground state energy,electronic structures and density of states were investigated for the undoped and Co-doped configurations.The calculated results imply that the SrFe12O19 shows ferromagnetic ordering;the magnetic moment of Fe atoms at the 2a,2b and12 k sites anti-parallel to the rest of Fe atoms at 4fl and 4f2 sites;Co atom tends to substitute Fe atom at 2a site;the Co-doped SrFe12O19 has a larger magnetic moment.

关 键 词：第一性原理 SrFe12O19 磁性 

分 类 号：O482.5[理学—固体物理] TM27[理学—物理]