自旋-轨道耦合对双层钙钛矿Ba_(2)CoOsO_(6)电磁性质的影响  

Effect of spin-orbit coupling on magnetic and electronic properties of double perovskite Ba_(2)CoOsO_(6)

作　　者：李洪苹[1] 孙安 张瑶明 郭宝昌 LI Hongping;SUN An;ZHANG Yaoming;GUO Baochang(School of Materials Science and Engineering,Jiangsu University,Zhenjiang,Jiangsu 212013,China)

机构地区：[1]江苏大学材料科学与工程学院,江苏镇江212013

出　　处：《江苏大学学报（自然科学版）》2024年第6期739-744,共6页Journal of Jiangsu University：Natural Science Edition

基　　金：国家自然科学基金资助项目(21301075,21901086);江苏大学高级人才基金资助项目(12JDG096,19JDG017)。

摘　　要：采用第一性原理计算方法,研究了双层钙钛矿氧化物Ba_(2)CoOsO_(6)的晶体结构、电子结构及自旋-轨道耦合作用(SOC)对其电磁性质的影响,并分析电子结构和自旋-轨道耦合作用对其宏观物理性质的影响.结果表明:Ba_(2)CoOsO_(6)为反铁磁窄带隙半导体,存在Os1/Co1反位缺陷;电子结构的分析结果证实了Ba_(2)CoOsO_(6)的电荷分布为Ba_(2)^(2+)Co^(2+)Os^(6+)O_(6)^(2-),确定了2价Co离子和6价Os离子的存在;SOC的存在减小了Co离子和Os离子的自旋磁矩,同时减小了带隙;根据第一性原理计算结果可知,自旋-轨道耦合作用对电子结构和电磁性质的影响不可忽视,相较于其他方法,该方法计算值与试验分析结果更接近,也验证了理论计算的准确性.The crystal structure,electronic structure and the effect of spin-orbit coupling(SOC) on the magnetic and electronic properties of double perovskite Ba_(2)CoOsO_(6) were systematically investigated by first-principles calculations.Through the coupling analysis of electron structure and spin orbit,the influence on the macroscopic physical properties was discussed.The results show that Ba_(2)CoOsO_(6) is antiferromagnetic semiconductor material with narrow band gap and disordered Os1/Co1 defects.The electronic structure analysis confirms that the charge combination of Ba_(2)CoOsO_(6) is Ba_(2)^(2+)Co^(2+)Os^(6+)O_6^(2-),which verifies the existence of Co^(2+) and Os^(6+).The spin magnetic moment of Co and Os ions is decreased by SOC,and the band gap is narrowed.The results of first-principles calculations show that the effect of spin-orbit coupling on electronic structure and electromagnetic properties can not be ignored.Compared with other methods,the calculated values are closer to the results of experimental analysis,which can verify the theoretical calculation.

关 键 词：Ba_(2)CoOsO_(6) 双层钙钛矿 自旋-轨道耦合 第一性原理计算 反铁磁耦合 半导体 

分 类 号：TM23[一般工业技术—材料科学与工程]