Insights into the anisotropic, electronic and magnetism properties of ternary TM2Si2Ys (TM = Cr, Fe, Co, Ni) silicides from the first-principles calculations

被引：11
|
作者：
Chen, Xinyue [1 ]
Zhang, Xudong [1 ]
Guo, Hui [2 ]
Wang, Feng [3 ]
机构：
[1] Shenyang Univ Technol, Sch Sci, Shenyang 110870, Peoples R China
[2] Shenyang Univ Technol, Inst Sports Equipment Ind Technol, Shenyang, Peoples R China
[3] Shenyang Univ Technol, Sch Mat Sci & Engn, Shenyang 110870, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2022年 / 802卷
关键词：
Ternary silicides; Anisotropic properties; Electronic properties; Magnetism properties; First-principles calculations; STRUCTURAL CHEMISTRY; TEMPERATURE; ALLOYS; TH; MO;
D O I：
10.1016/j.cplett.2022.139763
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In recent years, the transition metal silicides are promising advanced functional materials. However, the relevant physical properties of TM(2)Si(2)Ys are not well understood. In this work, the electronic, anisotropic and magnetic properties of SiY, Si2Y, Si3Y5 and TM(2)Si(2)Ys (TM = Cr, Fe, Co, Ni) were investigated using the first-principles calculations. The results show that these ternary TM2Si2Y silicides are thermodynamically stable. The elastic properties confirm that these compounds exhibit mechanically stable. According to the elastic constants and elastic modulus results, Co2Si2Y shows the stronger deformation resistance and the brittle behavior. The elastic anisotropy was characterized by the three-dimensional (3D) surface constructions and 2D projections. The band structure, density of states and electron density difference were systematically studied. In addition, the electronic structures explain the magnetic properties for TM(2)Si(2)Ys (TM = Cr, Fe, Co, Ni).
引用
收藏
页数：10
相关论文
共 50 条
  • [31] First-principles study of TMNan (TM = Cr, Mn, Fe, Co, Ni; n=4-7) clusters
    Pradhan, Kalpataru
    Sen, Prasenjit
    Reveles, J. Ulises
    Khanna, Shiv N.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (25)
  • [32] Magnetism and electronic structure of Cr-doped rutile TiO2 from first-principles calculations
    Gao, G. Y.
    Yaoa, K. L.
    Liu, Z. L.
    Zhang, J.
    Li, X. L.
    Zhang, J. Q.
    Liu, N.
    JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2007, 313 (01) : 210 - 213
  • [33] Electronic, elastic and thermal properties of hexagonal TM5Si3N investigated by first-principles calculations
    Ji, Jiasheng
    Bu, Hengyong
    Duan, Yonghua
    Peng, Mingjun
    Qi, Huarong
    Wang, Xiaoqi
    Shen, Li
    VACUUM, 2023, 214
  • [34] Influence of vacancies on the mechanical and thermodynamic properties of TM2B3(TM=Ru and Os) borides from first-principles calculations
    Pan, Y.
    Jing, C.
    CERAMICS INTERNATIONAL, 2019, 45 (17) : 21373 - 21378
  • [35] The structural, electronic and magnetic properties of the 3d TM (V, Cr, Mn, Fe, Co, Ni and Cu) doped ZnO nanotubes: A first-principles study
    JianMin Zhang
    Dan Gao
    KeWei Xu
    Science China Physics, Mechanics and Astronomy, 2012, 55 : 428 - 435
  • [36] The structural,electronic and magnetic properties of the 3d TM(V,Cr,Mn,Fe,Co,Ni and Cu) doped ZnO nanotubes:A first-principles study
    ZHANG JianMin 1*
    2 Department of Physics
    Science China(Physics,Mechanics & Astronomy), 2012, Mechanics & Astronomy)2012 (03) : 428 - 435
  • [37] The structural, electronic and magnetic properties of the 3d TM (V, Cr, Mn, Fe, Co, Ni and Cu) doped ZnO nanotubes: A first-principles study
    Zhang JianMin
    Gao Dan
    Xu KeWei
    SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 2012, 55 (03) : 428 - 435
  • [38] Structural, electronic, mechanical and thermodynamic properties of Cr-Si binary silicides from first-principles investigations
    Pan, Y.
    Pu, D. L.
    Yu, E. D.
    VACUUM, 2021, 185
  • [39] Structural, elastic, electronic and magnetic properties of ThCr2Si2 from first-principles calculations
    Shein, I. R.
    Ivanovskii, A. L.
    SOLID STATE COMMUNICATIONS, 2011, 151 (17) : 1165 - 1168
  • [40] First principles study of structural, electronic, magnetic and elastic properties of Mg0.75TM0.25S (TM=Mn, Fe, Co, Ni)
    Gous, M. H.
    Meddour, A.
    Bourouis, Ch.
    JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2017, 422 : 271 - 279
12345