Computational Study for Band Structure Calculation of InPd Intermetallic

Purvee Bhardwaj

doi:10.26713/cma.v16i3.3034

Authors

Purvee Bhardwaj Department of Physics, JNCT Professional University, Bhopal 462038, Madhya Pradesh, India; Department of Physics, Awadhesh Pratap Singh University, Rewa 486003, Madhya Pradesh, India https://orcid.org/0000-0001-5481-8746 (unauthenticated)

DOI:

https://doi.org/10.26713/cma.v16i3.3034

Keywords:

Intermetallics, Crystal structure, Electronic properties, Band structure, Computational study

Abstract

This paper reported the electronic and structural calculations of InPd at computational level. For studying these properties we have used Quantum Espresso code. The CsCl (B2-type) structure is where the current intermetallic crystallises. Calculations are made for the ground state parameters, including the lattice constant \((a_0)\), bulk modulus \((B)\), and its pressure derivative \((B')\). These findings are in good agreement with those that are currently available. In order to determine thermodynamical quantities, we have also examined Murnaghan’s equation of state. Their ductility is confirmed by the current intermetallics.

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