A comparative density functional study of newly proposed -22-compounds with their parent low-temperature superconductors
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- 作者：D. S. Jayalakshmi ; M. Sundareswari
- 关键词：ThCr2Si2 ; type ; Intermetallics ; Low Tc superconductors ; Electronic band structure ; 71.20.Lp ; 71.20.Dg ; 74.20.Pq
- 刊名：Indian Journal of Physics
- 出版年：2015
- 出版时间：March 2015
- 年：2015
- 卷：89
- 期：3
- 页码：201-208
- 全文大小：4,870 KB
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- 刊物主题：Physics
Astronomy
Astronomy, Astrophysics and Cosmology
Physics - 出版者：Springer India
- ISSN：0974-9845
文摘
The full potential-linearized augmented plane wave method has been used to calculate structural, electronic and transport properties of proposed -22-compounds namely SrNi2Bi2 and BaNi2Bi2 using first principle calculations. These compounds belong to ThCr2Si2-type tetragonal structure and are isostructural with SrNi2(P/As)2 and BaNi2(P/As)2 compounds. The lattice constants of SrNi2Bi2 and BaNi2Bi2 are derived from their respective parent compounds. Optimized lattice constant, energy band structure, electron density plots and superconducting transition temperature are computed for the parent compounds. The calculated results are in reasonable agreement with earlier experimental values and theoretical results. The proposed compounds show similar electronic and bonding characteristics of their respective parent low temperature superconductors.