Theoretical Investigations of the Electronic, Elastic, Thermodynamics Properties and the Superconducting Transition Temperature of MNiBN (M = La, Ca)

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• 作者：Hongying Lu (1)
  Lijun Yang (2)
  Wen Huang (3)
  
• 关键词：Elastic properties ; Thermal properties ; Electronic structure of metals and alloys ; Superconducting properties
• 刊名：Journal of Superconductivity Incorporating Novel Magnetism
• 出版年：2014
• 出版时间：July 2014
• 年：2014
• 卷：27
• 期：7
• 页码：1671-1676
• 全文大小：2,055 KB
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• 作者单位：Hongying Lu (1)
  Lijun Yang (2)
  Wen Huang (3)
  
  1. School of Information Science and Technology, Chengdu University of Technology, 610059, Chengdu, People’s Republic of China
  2. College of Materials and Chemistry and Chemical Engineering, Chengdu University of Technology, 610059, Chengdu, People’s Republic of China
  3. College of Electronic Engineering, Chongqing University of Post and Telecommunications, 400065, Chongqing, People’s Republic of China
  
• ISSN：1557-1947

文摘

The structural, electronic, elastic, and thermodynamic properties and the superconducting transition temperature of MNiBN (M = La, Ca) compounds are investigated by using the first principles within the generalized gradient approximation (GGA). The calculated lattice constants are found in an agreement with the available experimental data, and the deviations are underestimated by less than 2 %. The calculated elastic constants indicate that both of the MNiBN (M = La, Ca) compounds are mechanically stable. The shear modulus, Young’s modulus, Poisson’s ratio σ, and the ratio B/G are also calculated. Finally, the Debye temperature (??) and the superconducting transition temperature are obtained.