Cu掺杂诱导SrRuO3由铁磁金属向反铁磁绝缘体转变的第一性原理研究  

First-principles investigation on Cu doping induced phase transition from ferromagnetic metal to antiferromagnetic insulator in SrRuO3

作　　者：徐胜[1] 顾艳妮[1] 张小立[1] 吴小山[2] XU Sheng;GU Yanni;ZHANG Xiaoli;WU Xiaoshan(School of Metallurgy and Materials, Jiangsu University of Science and Technology, Zhangjiagang 215600, China;School of Physics, Nanjing University, Nanjing 210093, China)

机构地区：[1]江苏科技大学冶金与材料工程学院,张家港215600 [2]南京大学物理学院,南京210093

出　　处：《江苏科技大学学报（自然科学版）》2020年第5期110-115,共6页Journal of Jiangsu University of Science and Technology:Natural Science Edition

基　　金：国家自然科学基金资助项目(51801080)。

摘　　要：Cu掺杂诱导SrRu1-xCuxO3由铁磁金属向反铁磁绝缘体转变.文中采用第一性原理的广义梯度近似加U的方法(GGA+U)研究了SrRu1-xCuxO3(x=0,0.125,0.25,0.5)的结构和电磁相转变.结果表明:SrRu1-xCuxO3在x=0和0.125拥有正交结构,但在x=0.25和0.5时却稳定在四方结构.SrRu1-xCuxO3在x≤0.125时为铁磁金属,但在0.125<x≤0.5时为反铁磁绝缘体;Cu掺杂诱导SrRu1-xCuxO3在x=0.25时产生正交-四方结构相变、铁磁-反铁磁转变和金属-绝缘体转变,这意味着SrRu1-xCuxO3在磁存储器等磁电子器件上可能有重要应用.计算结果和实验一致,并非常好地解释了前人的实验.Cu doping induces phase transition from ferromagnetic metal to antiferromagnetic insulator in SrRu1-xCuxO3.In this paper,the generalized gradient approximation plus U(GGA+U)method is used to investigate structural,electronic and magnetic phase transition of SrRu1-xCuxO3(x=0,0.125,0.25,0.5)based on first-principles calculations.Research results show that SrRu1-xCuxO3 is orthogonal at x=0 and 0.125,but stabilizes with tetragonal structure at x=0.25 and 0.5.SrRu1-xCuxO3 is a ferromagnetic metal at x≤0.125,but an antiferromagnetic insulator at 0.125<x≤0.5.Cu doping induces orthogonal-tetragonal phase transition,ferromagnetic-antiferromagnetic transition and metal-insulator transition in SrRu1-xCuxO3 at x=0.25.This means that SrRu1-xCuxO3 may have important applications in magnetoelectronic devices such as magnetic memory.These calculated results are in good agreement with the experiments and explain the previous experiments very well.

关 键 词：SRRUO3 CU掺杂 铁磁-反铁磁转变 金属-绝缘体转变 第一性原理计算 

分 类 号：O482.4[理学—固体物理] O482.5[理学—物理]