掺杂非磁性元素的卤化铜磁性性质的第一性原理研究  

Magnetic and Electronic Properties of Cuprum Halides Doped with Nonmagnetic Elements:First Principles Study

作　　者：刘开源 高红 胡一亮 LIU Kaiyuan;GAO Hong;HU Yiliang(School of Physical Science and Technology,Anshan Normal University,Anshan Liaoning 114007,China)

机构地区：[1]鞍山师范学院物理科学与技术学院,辽宁鞍山114007

出　　处：《鞍山师范学院学报》2021年第6期18-22,共5页Journal of Anshan Normal University

基　　金：辽宁省科学技术计划项目(2019-ZD-0359).

摘　　要：基于广义梯度近似,利用第一性原理平面波赝势方法研究掺杂了C、N、O非磁性sp元素的卤化铜(CuCl和CuBr)的半金属铁磁性问题.计算结果表明,O和N掺杂能够在CuCl中产生一个稳定的铁磁态,而在CuBr中掺杂O和N,以及在CuCl和CuBr基体中掺杂C都不会引起铁磁相.能带结构表明CuCl_(0.75)M_(0.25)(M=O and N)是具有自旋间隙的半金属铁磁体材料,磁性主要是由于杂质阳离子的d态与近邻阴离子p态的轨道杂化的作用.总能量计算表明在各自平衡体积下铁磁相要比非磁性相稳定,而态密度计算结果说明磁矩主要来源于Cu.The possibility of half-metallic ferromagnetism in cuprum halides(CuCl and CuBr)with nonmagnetic sp elements such as C,N and O as dopants have been investigated using the first principles plane wave pseudo potential method based on the generalized gradient approximation.Our calculations reveal that O-and N-dopants can induce a stable ferromagnetic state in CuCl,but not in CuBr and C-dopant does not induce the ferromagnetic phase in both CuCl and CuBr host.The band structures indicate that CuCl_(0.75)M_(0.25)(M=N and O)are halfmetallic ferromagnets materials with spin gap.The total energy calculations show that the ferromagnetic phase is more stable than the nonmagnetic phase at their equilibrium volume.The density of states calculations show that magnetic moment principally originates from Cu.

关 键 词：第一性原理 半金属铁磁性 卤化铜 密度泛函理论 

分 类 号：O641[理学—物理化学]