DFT-based ab-initio study of half-Heusler KCaP compound


Mogulkoc Y., Ciftci Y., Surucu G.

JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS, vol.20, no.1-2, pp.61-68, 2018 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 20 Issue: 1-2
  • Publication Date: 2018
  • Journal Name: JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.61-68
  • Keywords: Ab-initio, Half-Heusler, Elastic properties, Electronic properties, Optical properties, TOTAL-ENERGY CALCULATIONS, THERMOELECTRIC PROPERTIES, MOLECULAR-DYNAMICS, TEMPERATURE, 1ST-PRINCIPLES

Abstract

An ab-initio study of structural, elastic, electronic and optical properties of KCaP compound with space group F (4) over bar 3m have been reported using the plane-wave pseudo-potential technique based on density functional theory under pressure effect. The elastic anisotropy of compound is investigated in terms of Poisson's ratio, shear modulus and Young's modulus with pressure effect. The electronic band structure calculations and charge densities are obtained. Optical properties are also investigated and refraction index, extinction coefficient, reflectivity and loss function of KCaP compound are determined.