학술논문
Full-Heusler合金Mn2CrZ(Z=Al,Ga)的磁性、半金属性与力学性能 / Magnetic,half-metallic,and mechanical properties of full-Heusler Mn2CrZ(Z=Al,Ga)alloys
Document Type
Academic Journal
Author
封文江; 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
Source
沈阳师范大学学报（自然科学版） / Journal of Shenyang Normal University(Natural Science Edition). 41(4):293-298
Subject
Language
Chinese
ISSN
1673-5862
Abstract
为了探究Mn2CrZ(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Mn2CrAl和Mn2 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,得川如下结论:Mn2CrAl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;Mn2 CrGa是普通铁磁体.
In order to explore the properties of Mn2CrZ(Z=Al,Ga)material and predict its use,this paper adopts the first-principles method based on density functional to calculate the magnetic,half-metallic and mechanical properties of full-Heusler alloy Mn2CrAl and Mn2CrGa 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 Mn2CrZ(Z=Al,Ga)are calculated respectively.Through the analysis of the band structure diagram and the state density diagram,the following conclusions are drawn:Mn2CrAl 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.Mn2CrGa is a common ferromagnet.
In order to explore the properties of Mn2CrZ(Z=Al,Ga)material and predict its use,this paper adopts the first-principles method based on density functional to calculate the magnetic,half-metallic and mechanical properties of full-Heusler alloy Mn2CrAl and Mn2CrGa 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 Mn2CrZ(Z=Al,Ga)are calculated respectively.Through the analysis of the band structure diagram and the state density diagram,the following conclusions are drawn:Mn2CrAl 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.Mn2CrGa is a common ferromagnet.