First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn2GaC

被引：0
|
作者：
20151100639083
机构：
[1] Thore, A.
[2] Dahlqvist, M.
[3] Alling, B.
[4] Rosén, J.
来源：
Thore, A. (andth@ifm.liu.se) | 1600年 / American Institute of Physics Inc.卷 / 116期
关键词：
In this paper; we report the by first-principles predicted properties of the recently discovered magnetic MAX phase Mn2GaC. The electronic band structure and vibrational dispersion relation; as well as the electronic and vibrational density of states; have been calculated. The band structure close to the Fermi level indicates anisotropy with respect to electrical conductivity; while the distribution of the electronic and vibrational states for both Mn and Ga depend on the chosen relative orientation of the Mn spins across the Ga sheets in the Mn-Ga-Mn trilayers. In addition; the elastic properties have been calculated; and from the five elastic constants; the Voigt bulk modulus is determined to be 157 GPa; the Voigt shear modulus 93 GPa; and the Young's modulus 233 GPa. Furthermore; Mn2GaC is found relatively elastically isotropic; with a compression anisotropy factor of 0.97; and shear anisotropy factors of 0.9 and 1; respectively. The Poisson's ratio is 0.25. Evaluated elastic properties are compared to theoretical and experimental results for M2AC phases where M = Ti; V; Cr; Zr; Nb; Ta; and A = Al; S; Ge; In; Sn. © 2014 AIP Publishing LLC;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Journal article (JA)
引用
收藏
相关论文
共 50 条
  • [1] First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn2GaC
    Thore, A.
    Dahlqvist, M.
    Alling, B.
    Rosen, J.
    JOURNAL OF APPLIED PHYSICS, 2014, 116 (10)
  • [2] The structure, elastic and thermodynamic properties of Ti2GaC from first-principles calculation
    Pu, Xiao-Xia
    Long, Xiao-Jiang
    Zhang, Lin
    Zhu, Jun
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2019, 33 (06):
  • [3] Structural, Elastic, Electronic, and Magnetic Properties of a New Full-Heusler Alloy Mn2MgGe: First-Principles Calculations
    Wan, Huijun
    Yao, Weibo
    Zeng, Dongwen
    Zhou, Jie
    Ruan, Wen
    Liu, Lina
    Wen, Yufeng
    JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2019, 32 (09) : 3001 - 3008
  • [4] Electronic and Elastic Properties of TIxV1-xC: First-principles Calculations
    Wang, Bin
    Liang, Yantian
    Liu, Ying
    Ye, Jinwen
    ADVANCED MATERIAL ENGINEERING (AME 2015), 2016, : 131 - 140
  • [5] First-principles predictions on structural, electronic, magnetic and elastic properties of Mn2IrAl Heusler alloy
    Ozdemir, Evren G.
    Merdan, Ziya
    MATERIALS RESEARCH EXPRESS, 2019, 6 (03)
  • [6] Magnetically driven anisotropic structural changes in the atomic laminate Mn2GaC
    Dahlqvist, M.
    Ingason, A. S.
    Alling, B.
    Magnus, F.
    Thore, A.
    Petruhins, A.
    Mockute, A.
    Arnalds, U. B.
    Sahlberg, M.
    Hjorvarsson, B.
    Abrikosov, I. A.
    Rosen, J.
    PHYSICAL REVIEW B, 2016, 93 (01)
  • [7] First-principles calculations of elastic, phonon and thermodynamic properties of W
    Guo, Zhi-Cheng
    Luo, Fen
    Zhang, Xiu-Lu
    Yuan, Chang-Ying
    Liu, Cheng-An
    Cai, Ling-Cang
    MOLECULAR PHYSICS, 2016, 114 (23) : 3430 - 3436
  • [8] First-principles calculations on the structural, electronic, magnetic, and elastic properties of (Fe, Cr)23C6
    Li, Zihua
    Zheng, Peng
    Hou, Tingping
    Lin, Hengfu
    Li, Yu
    Zhang, Dong
    Zhen, Jinhuang
    Cheng, Lin
    Wu, Kaiming
    JOURNAL OF APPLIED PHYSICS, 2021, 130 (23)
  • [9] Elastic, electronic, thermodynamic and transport properties of XOsSi (X = Nb, Ta) superconductors: First-principles calculations
    Haque, Enamul
    Hossain, M. Anwar
    JOURNAL OF ALLOYS AND COMPOUNDS, 2018, 739 : 737 - 745
  • [10] Thermodynamics and elastic properties of Ta from first-principles calculations
    Li Qiang
    Huang Duo-Hui
    Cao Qi-Long
    Wang Fan-Hou
    Cai Ling-Cang
    Zhang Xiu-Lu
    Jing Fu-Qian
    CHINESE PHYSICS B, 2012, 21 (12)
12345