Full-Heusler合金Mn_(2)CrZ(Z=Al,Ga)的磁性、半金属性与力学性能  

Magnetic,half-metallic,and mechanical properties of full-Heusler Mn_(2)CrZ(Z=Al,Ga)alloys

作　　者：封文江[1] 姚雯嘉 张仲之 王治彪 吴闯 高岩 王传银 FENG Wenjiang;YAO Wenjia;ZHANG Zhongzhi;WANG Zhibiao;WU Chuang;GAO Yan;WANG Chuanyin(College of Physical Science and Technology,Shenyang Normal University,Shenyang 110034,China;Experimental Teaching Center,Shenyang Normal University,Shenyang 110034,China)

机构地区：[1]沈阳师范大学物理科学与技术学院,沈阳110034 [2]沈阳师范大学实验教学中心,沈阳110034

出　　处：《沈阳师范大学学报（自然科学版）》2023年第4期293-298,共6页Journal of Shenyang Normal University:Natural Science Edition

基　　金：辽宁省教育厅科学研究经费项目(LJKZ0997)。

摘　　要：为了探究Mn_(2)CrZ(Z=Al,Ga)材料的性质,预测其用途,采用基于密度泛函的第一性原理方法,用Materials Studio 6.0计算了full-Heusler合金Mn_(2)CrAl和Mn_(2)CrGa的磁性、半金属性和力学性能。通过建模和几何优化,得到了它们的最优化晶格常数分别为5.77?和6.05?。在几何优化的基础上,分别计算了它们的磁性性质和力学性质,通过对能带结构图和态密度图的分析,得出如下结论:Mn_(2)CrAl为半金属亚铁磁性材料,自旋极化率为88.9%,磁性主要来自于合金内部过渡金属原子的d轨道电子的自旋贡献;Mn_(2)CrGa是普通铁磁体。In order to explore the properties of Mn_(2)CrZ(Z=Al,Ga)material and predict its use,this paper adopt the first-principles method based on density functional to calculate the magnetic,half-metallic and mechanical properties of full-Heusler alloy Mn_(2)CrAl and Mn_(2)CrGa with Materials Studio 6.0.Through modeling and geometric optimization,the optimal lattice constants are 5.77 and 6.05,respectively.Based on the geometric optimization,the magnetic and mechanical properties of Mn_(2)CrZ(Z=Al,Ga)are calculated respectively.Through the analysis of the band structure diagram and the state density diagram,the following conclusions are drawn:Mn_(2)CrAl is a half-metallic ferromagnetic material with a spin polarization of 88.9%,and its magnetism mainly comes from the spin contribution of the d-orbital electrons of the transition metal atoms in the alloy.Mn_(2)CrGa is a common ferromagnet.

关 键 词：full-Heusler合金 半金属 第一性原理 高自旋极化 

分 类 号：O469[理学—凝聚态物理]