First-principles study of structural stability, electronic, optical and elastic properties of binary intermetallic: PtZr

Journal Article · Fri May 06 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4946063· OSTI ID:22591223

Pagare, Gitanjali ^[1]; Jain, Ekta ^[2]

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1. Department of Physics, Sarojini Naidu Government Girls P. G. Autonomous College, Bhopal-462016 (India)
2. Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal-462002 (India)

Structural, electronic, optical and elastic properties of PtZr have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The energy against volume and enthalpy vs. pressure variation in three different structures i.e. B{sub 1}, B{sub 2} and B{sub 3} for PtZr has been presented. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method for all the three phases. Furthermore, electronic structure was discussed to reveal the metallic character of the present compound. The linear optical properties are also studied under zero pressure for the first time. Results on elastic properties are obtained using generalized gradient approximation (GGA) for exchange correlation potentials. Ductile nature of PtZr compound is predicted in accordance with Pugh’s criteria.

• OSTI ID: 22591223
• Journal Information: AIP Conference Proceedings, Vol. 1728, Issue 1; Conference: ICC 2015: International conference on condensed matter and applied physics, Bikaner (India), 30-31 Oct 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
APPROXIMATIONS
CORRELATIONS
DENSITY FUNCTIONAL METHOD
ELASTICITY
ELECTRONIC STRUCTURE
ENTHALPY
EQUILIBRIUM
HOOKE LAW
INTERMETALLIC COMPOUNDS
LATTICE PARAMETERS
OPTICAL PROPERTIES
OPTIMIZATION
PHASE STABILITY
PLATINUM
POTENTIALS
WAVE PROPAGATION
ZIRCONIUM