Structural,electronic,and magnetic properties of quaternary Heusler CrZrCoZ compounds:A first-principles study  

作　　者：Xiao-Ping Wei Tie-Yi Cao Xiao-Wei Sun Qiang Gao Peifeng Gao Zhi-Lei Gao Xiao-Ma Tao 魏小平;曹铁义;孙小伟;高强;高配峰;高治磊;陶小马(The School of Mathematics and Physics,Lanzhou Jiaotong University,Lanzhou 730070,China;Institute of Materials Science,Technische Universitat Darmstadt,64287 Darmstadt,Germany;Key Laboratory of Mechanics on Western Disaster and Environment,Ministry of Education,College of Civil Engineering and Mechanics,Key Laboratory of Special Function Materials and Structure Design of Ministry of Education,Lanzhou University,Lanzhou 730000,China;School of Physical Science and Technology,Guangxi University,Nanning 530004,China)

机构地区：[1]The School of Mathematics and Physics,Lanzhou Jiaotong University,Lanzhou 730070,China [2]Institute of Materials Science,Technische Universitat Darmstadt,64287 Darmstadt,Germany [3]Key Laboratory of Mechanics on Western Disaster and Environment,Ministry of Education,College of Civil Engineering and Mechanics,Key Laboratory of Special Function Materials and Structure Design of Ministry of Education,Lanzhou University,Lanzhou 730000,China [4]School of Physical Science and Technology,Guangxi University,Nanning 530004,China

出　　处：《Chinese Physics B》2020年第7期464-473,共10页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.11864021);Foundation of A Hundred Youth Talents Training Program of Lanzhou Jiaotong University,China,the Key Talent Foundation of Gansu Province,China(Grant No.2020RCXM100);Excellent Research Team of Lanzhou Jiaotong University,China(Grant No.201803).

摘　　要：Using the first-principles calculations,we study the structural,electronic,and magnetic properties along with exchange interactions and Curie temperatures for CrZrCoZ(Z=Al,Ga,In,Tl,Si,Pb)quaternary Heusler alloys.The results show that the CrZrCoZ alloys are half-metallic ferrimagnets,and their total spin magnetic moments,which are mainly carried by the Cr atom,obey the Slater-Pauling rule.Analysis of local density of states confirms that the exchange splitting between eg and t2g states leads to the formation of half-metallic gap.According to the calculated Heisenberg exchange coupling parameters,it is found that the Cr(A)-Cr(A)and Cr(A)-Zr(B)exchanges dominate the appearance of ferrimagnetic states in CrZrCoZ(Z=Al,Ga,In,Tl,Pb)alloys,and it is the Cr(A)-Zr(B)and Zr(B)-Zr(B)exchanges for CrZrCoSi alloy.Finally,we estimate the Curie temperatures of CrZrCoZ by using mean-field approximation,it is found that the CrZrCoZ(Z=Al,Ga,In,Tl,Pb)alloys have noticeably higher Curie temperatures than room temperature.So,we expect that the CrZrCoZ alloys are promising candidates in spintronic applications in future.

关 键 词：quaternary Heusler alloys electronic structure magnetic properties Curie temperature 

分 类 号：TG113[金属学及工艺—物理冶金]