First‐principles prediction of mechanical and bonding characteristics of new T2 superconductor Ta5GeB2. Issue 10 (3rd August 2016)

• Record Type: Journal Article
• Authors: Hadi, M. A.; Nasir, M. T.; Roknuzzaman, M.; Rayhan, M. A.; Naqib, S. H.; Islam, A. K. M. A.
• Is Part Of: Physica status solidi. Volume 253:Issue 10(2016)
• Page Start: 2020
• Page End: 2026
• Publication Date: 2016-08-03
• Subjects: bonding -- first‐principles calculations -- mechanical properties -- superconductors -- Ta5GeB2; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201600209
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : In the present paper, density functional theory (DFT) based first‐principles methods are applied to investigate the mechanical and bonding properties of the newly synthesized T2 phase superconductor Ta5 GeB2 for the first time. The calculated lattice constants are in reasonable agreement with the experiment. The elastic constants ( Cij ), bulk modulus ( B ), shear modulus ( G ), Young's modulus ( Y ), Poisson's ratio ( v ), Pugh ratio ( G / B ), and elastic anisotropy factor A of Ta5 GeB2 are calculated and used to explore the mechanical behavior of the compound. To give an explanation of the bonding nature of this new ternary tetragonal system, the band structure, density of states, and Mulliken atomic population are investigated. The estimated Debye temperature and Vickers hardness are also used to justify both the mechanical and bonding properties of Ta5 GeB2 .