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

Date

2018-01-01

Author

MOĞULKOÇ, YEŞİM
ÇİFTCİ, YASEMİN
SÜRÜCÜ, GÖKHAN

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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.

Subject Keywords

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

URI

https://hdl.handle.net/11511/67146

Journal

JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS

Collections

Department of Physics, Article

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Citation Formats

Y. MOĞULKOÇ, Y. ÇİFTCİ, and G. SÜRÜCÜ, “DFT-based ab-initio study of half-Heusler KCaP compound,” JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS, pp. 61–68, 2018, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/67146.