晶格均匀体形变对闪锌矿结构CaC和SrC半金属性和磁性的影响  

Effect of uniform lattice deformation on half-metallic and magnetic properties of zinc-blende CaC and SrC

作　　者：王红晨[1] 潘孟美[1] 曾腾[1] 孙书娟[1] 姚仲瑜[1] WANG Hong-Chen;PAN Meng-Mei;ZENG Teng;SUN Shu-Juan;YAO Zhong-Yu(School of Physics and Electronic Engineering,Hainan Normal University,Haikou 571158,China)

机构地区：[1]海南师范大学物理与电子工程学院,海口571158

出　　处：《原子与分子物理学报》2022年第2期127-132,共6页Journal of Atomic and Molecular Physics

基　　金：海南省自然科学基金(113005);海南省高等学校教育教学改革研究项目(Hnjg2018-28)。

摘　　要：采用基于第一性原理的全势能线性缀加平面波方法计算闪锌矿结构CaC和SrC的电子结构.计算结果表明,锌矿结构CaC和SrC是自旋向上电子为非金属性的半金属,其半金属隙分别为0.83 eV和0.81 eV.磁性的计算分析表明,CaC和SrC的晶胞总磁矩都为2.00μ_(B),C的原子磁矩较强,Ca和Sr的原子磁矩较弱.使晶格均匀体形变△a/a_(0)限于±15%,在此范围内计算CaC和SrC的电子结构.计算研究表明,当闪锌矿结构CaC和SrC的晶格常数分别为0.490 nm—0.661 nm和0.539 nm—0.707 nm时,它们的半金属性不变,晶胞总磁矩仍然为2.00μ_(B).The electronic structures of the zinc-blende CaC and SrC have been calculated by using the first-principles full-potential linearized augmented plane wave method.The results show that the zinc-blende CaC and SrC are half metals with non-metallic spin-up electrons,and their half-metallic gaps are 0.83 and 0.81 eV,respectively.The total magnetic moments of both CaC and SrC are 2.00μ_(B)/formula unit.The results of magnetic calculation and analysis show that C atom has strong positive magnetic moment,while Ca and Sr atoms have weak magnetic moment.The electronic structures of zinc-blende CaC and SrC have also been calculated when the uniform lattice deformation△a/a_(B)varies from-15%to+15%.The results reveal that the zinc-blende CaC and SrC can retain their half-metallicity and the integer magnetic moment of 2.00μ_(B)/formula unit even when the lattice constants change in the ranges 0.490 nm—0.661 nm and 0.539 nm—0.707 nm,respectively.

关 键 词：半金属 半金属性和磁性 晶格均匀形变 第一性原理 

分 类 号：O562.1[理学—原子与分子物理]