钒基尖晶石AV_(2)O_(4)(A=Mg,Cd,Zn)拓扑平带的理论研究  

heoretical Study on Vanadium-based Spinel AV_(2)O_(4)(A=Mg,Cd,Zn)Topological Flat Bands

作　　者：甄聪棉[1] 王怡然 庞兆广[1] 谢尊[1] ZHEN Congmian;WANG Yiran;PANG Zhaoguang;XIE Zun(College of Physics,Hebei Key Laboratory of Photophysics Research and Application,Hebei Normal University,,Hebei Shijiazhuang 050024,China)

机构地区：[1]河北师范大学物理学院,河北省光物理研究与应用重点实验室,河北石家庄050024

出　　处：《河北师范大学学报（自然科学版）》2024年第5期441-447,共7页Journal of Hebei Normal University：Natural Science

基　　金：国家自然科学基金(51971087);石家庄市驻冀高校基础研究项目(241790617A);河北师范大学教学改革研究项目(2022XJJG045,2023XJJG065)。

摘　　要：基于密度泛函理论,运用Materials studio软件的CASTEP模块对3种钒基尖晶石AV_(2)O_(4)(A=Mg,Cd,Zn)进行了第一性原理计算.通过比较3种钒基尖晶石铁磁(FM)构型和反铁磁(AFM)构型的能量,得出反铁磁构型更加稳定的结论.考虑到铁磁态的3种钒基尖晶石平带结构能产生大的反常霍尔效应,分析了铁磁构型下3种钒基尖晶石的电子结构和磁学性质.3种钒基尖晶石在铁磁构型下都保持良好的半金属性,这使其在自旋电子学方面有广泛的应用.此外,分析了三者在费米能级附近的平带性质.在A^(2+)离子的位置掺杂Li~+离子,实现了稳定铁磁态的目的.Based on the density functional theory,the first-principles calculations for three vanadium-based spinel AV_2O_4(A=Mg,Cd,Zn)were carried out by using the CASTEP module of Materials studio software.By comparing the energies of the three vanadium-based spinel ferromagnetic(FM)configurations and antiferromagnetic(AFM)configurations,it was concluded that the antiferromagnetic configurations were more stable.Considering that the flat band structure of the three vanadium-based spinels in the ferromagnetic state can produce a large anomalous Hall effect,the electronic structure and magnetic properties of the three vanadium-based spinels in the ferromagnetic configuration were analyzed.All three vanadium-based spinels maintain good semimetallic properties in ferromagnetic configurations,which makes them widely used in spintronics.In addition,the flat band properties of the three near the Fermi level are analyzed.Li^(+)is doped at the site of the A^(2+)ion to achieve the stable ferromagnetic state.

关 键 词：钒基尖晶石 电子结构 磁学性质 拓扑平带 

分 类 号：O469[理学—凝聚态物理]