摘要
为了探究半赫斯勒合金CrMnZ的材料与电子性质,预测其用途,采用基于密度泛函理论的第一性原理方法,利用Materials studio 6.0中的CASTEP模块建模,计算了半赫斯勒合金CrMnZ(Z=P,As,Sb)的结构、磁性与半金属性能。通过几何优化得出,CrMnP,CrMnAs和CrMnSb的平衡晶格常数分别为5.53,5.80和6.18Å,平衡状态下能量分别为-13206.9830,-13175.5096和-13089.8696 eV。通过磁矩计算结果和能带图的分析,计算的总磁矩接近于零,并在费米能级附近存在带隙,据此认为CrMnP和CrMnAs合金为半金属反铁磁性材料。Cr原子和Mn原子的磁矩呈反平行排列。通过对态密度图的分析可以得出,半赫斯勒合金CrMnZ的带隙主要来自于Cr-3d和Mn-3d电子的能级劈裂。CrMnP,CrMnAs和CrMnSb分别在5.32~5.67Å,5.37~5.74Å和5.53~5.93Å保持半金属性质。
In order to explore the material and electronic properties of the half-Heusler alloys CrMnZ(Z=P,As,Sb)and to predict its use,the structure,magnetism,and half-metallicity.It has been investigated by using the method of the first principles based on density functional theory.In this paper we use the CASTEP module in Materials studio 6.0 for modeling and calculation.Through the geometric optimization,the equilibrium lattice constants are determined as 5.53,5.80 and 6.18Åfor CrMnP,CrMnAs and CrMnSb,respectively.And energy at the equilibrium state are-13206.9830,-13175.5096 and-13089.8696 eV,respectively.Through the calculation of magnetic moments and the analysis of the band structure,The CrMnP and CrMnAs alloy are predicted to be half-metallic antiferromagnetic,because the total magnetic moments are approximate to zero and a band gap exists near the Fermi level.The 3d electrons of Cr and Mn atoms exhibit an anti-parallel alignment.The energy gap is mostly from the energy level splitting of Cr-3d and Mn-3d states.All CrMnZ alloys can remain half-metallic characteristics in the range of 5.32~5.67Å,5.45~5.74Åand 5.53~5.93Åfor CrMnP,CrMnAs and CrMnSb,respectively.
作者
封文江
徐乾皓
李春梅
吴闯
高岩
刘岩
赵雪桐
姚雯嘉
FENG Wenjing;XU Qianhao;LI Chunmei;WU Chuang;GAO Yan;LIU Yan;ZHAO Xuetong;YAO Wenjia(College of Physical Science and Technology, Shenyang Normal University, Shenyang 110034, China;Experimental Teaching Center, Shenyang Normal University, Shenyang 110034, China)
出处
《沈阳师范大学学报（自然科学版）》
CAS
2022年第1期17-23,共7页
Journal of Shenyang Normal University:Natural Science Edition
基金
国家自然科学基金资助项目(12174269)。
