Magnetic, Mechanical, and Electronic Properties of RhHx (x = 0, 0.25, 0.75, 1) from First-Principles Calculations

被引：0
|
作者：
B. S. Chen
C. Y. Zuo
C. Wang
X. Y. Guan
Y. Z. Li
机构：
[1] Heilongjiang Bayi Agricultural University,College of Science
[2] Northeast Forestry University,College of Science
来源：
Journal of Superconductivity and Novel Magnetism | 2018年 / 31卷
关键词：
Mechanical properties; First-principles calculations; Magnetic properties; Electronic structure;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The magnetic, mechanical, and electronic properties of RhHx (x = 0, 0.25, 0.75, 1) have been investigated by first-principles calculations based on density functional theory. It is shown that RhHx (x = 0.25, 0.75, 1) in the cubic structure are magnetic except for Rh. The total magnetic moments of RhHx (x = 0.25, 0.75, 1) decrease with increasing content of H, which mainly results from the change of the Rh moments. The calculated elastic constants indicate that RhHx (x = 0, 0.25, 0.75, 1) in the cubic structure are mechanically stable. With increasing H content, the bulk modulus, shear modulus, and Young modulus gradually decrease except the bulk modulus of RhH. By means of the values of the B/G ratio, it is concluded that H doping improves the ductile properties of Rh. The strong hybridization between H-s and Rh-d is the origin of magnetism for RhHx (x = 0.25, 0.75, 1) and decreases with increasing H content.
引用
收藏
页码：799 / 803
页数：4
相关论文
共 50 条
  • [1] Magnetic, Mechanical, and Electronic Properties of RhH x (x=0, 0.25, 0.75, 1) from First-Principles Calculations
    Chen, B. S.
    Zuo, C. Y.
    Wang, C.
    Guan, X. Y.
    Li, Y. Z.
    JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2018, 31 (03) : 799 - 803
  • [2] Electronic and Thermoelectric Properties of SnSe1−xSx (x = 0, 0.25, 0.5, 0.75, and 1) Alloys: First-Principles Calculations
    Bothina Hamad
    Journal of Electronic Materials, 2018, 47 : 4047 - 4055
  • [3] Electronic and Thermoelectric Properties of SnSe1-x S x (x=0, 0.25, 0.5, 0.75, and 1) Alloys: First-Principles Calculations
    Hamad, Bothina
    JOURNAL OF ELECTRONIC MATERIALS, 2018, 47 (07) : 4047 - 4055
  • [4] First-Principles Calculations of the Structural, Electronic and Optical Properties of BaZrxTi1-xO3 (x=0, 0.25, 0.5, 0.75)
    Zhao Xin-Yin
    Wang Yue-Hua
    Zhang Min
    Zhao Na
    Gong Sai
    Chen Qiong
    CHINESE PHYSICS LETTERS, 2011, 28 (06)
  • [5] First-principles calculations of the electronic structure and optical properties of K1-xNaxTaO3 (x=0, 0.25, 0.5, 0.75, 1)
    Zhao, Na
    Wang, Yue-Hua
    Wang, Qing-Xi
    Hu, Wen-Jing
    JOURNAL OF SOLID STATE CHEMISTRY, 2012, 194 : 37 - 42
  • [6] Electronic structure and thermoelectric properties of In4Se3-x (x=0, 0.25, 0.5, 0.75): First-principles calculations
    Luo, Dong Bao
    Si, Hai Gang
    Wang, Yuan Xu
    JOURNAL OF ALLOYS AND COMPOUNDS, 2014, 589 : 125 - 131
  • [7] First-principles calculations of magnetic and optical properties of Ga1-xCrxSb (x=0.25, 0.50, 0.75)
    Wang Chuang
    Zhao Yong-Hong
    Liu Yong
    ACTA PHYSICA SINICA, 2019, 68 (17)
  • [8] First-Principles Study of Electronic and Optical Properties of Y1-xCaxTiO3 (x=0, 0.25, 0.5, 0.75)
    Gong Sai
    Wang Yue-Hua
    Zhao Na
    Duan Yi-Feng
    CHINESE PHYSICS LETTERS, 2010, 27 (03)
  • [9] First-principles study of the structural, electronic and optical properties of Zn1-xHgxSe (x=0, 0.25, 0.50, 0.75, 1)
    Li, Kaili
    Wang, Xueyou
    Zeng, Hongyan
    Sa, Rongjian
    Liu, Diwen
    PHYSICA B-CONDENSED MATTER, 2022, 629
  • [10] First-principles study of the structural, electronic and optical properties of Zn1-xHgxSe (x = 0, 0.25, 0.50, 0.75, 1)
    Li, Kaili
    Wang, Xueyou
    Zeng, Hongyan
    Sa, Rongjian
    Liu, Diwen
    Physica B: Condensed Matter, 2022, 629
12345