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



  1. Department of Physics Engineering, Ankara University, 06100, Tandogan, Ankara, Turkey
  2. Department of Physics, Gazi University, 06500, Teknikokullar, Ankara, Turkey
  3. Ahi Evran University, Department of Electric and Energy, 40100, Kirsehir, Turkey
  4. Middle East Technical University, Department of Physics, 06800, Ankara, Turkey
  5. Gazi University, Photonics Application and Research Center, 06500, Ankara, Turkey


An ab-initio study of structural, elastic, electronic and optical properties of KCaP compound with space group F 43m 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..


Ab-initio, Half-Heusler, Elastic properties, Electronic properties, Optical properties.

Submitted at: Oct. 26, 2016
Accepted at: Feb. 12, 2018


Y. MOGULKOC, Y.O. CİFTCİ, G. SURUCU, DFT-based ab-initio study of half-Heusler KCaP compound, Journal of Optoelectronics and Advanced Materials Vol. 20, Iss. 1-2, pp. 61-68 (2018)