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Structural, electronic, elastic, optical, and vibrational properties of HfXSb (X = Co, Rh, Ru) half-Heusler compounds: an ab initio study

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Abstract

Structural, electronic, elastic, optical, and vibrational properties of ternary half-Heusler compounds HfXSb (X = Co, Rh, Ru) were studied with means of ab initio calculations based on the density functional theory. The calculated lattice constants were in good agreement with the available data. The electronic structure and corresponding density of states (DOS) were also calculated. Indirect band gaps were observed for HfCoSb and HfRhSb. Due to some valence bands crossing the Fermi level, HfRuSb has metallic character. In addition to the electronic structure, elastic and optical properties, phonon dispersion curves and phonon DOS were calculated. A detailed comparison was made between these three half-Heusler compounds.

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Acknowledgments

This work was supported by the Balıkesir University Research Project Unit under Project No: 2012/129.

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Authors and Affiliations

  1. Department of Physics, Balıkesir University, Çağış Campus, 10145, Balıkesir, Turkey

    C. Çoban

  2. Department of Physics, Gazi University, 06500, Teknikokullar, Ankara, Turkey

    Y. Ö. Çiftçi & K. Çolakoğlu

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  1. C. Çoban
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  2. Y. Ö. Çiftçi
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  3. K. Çolakoğlu
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Correspondence to C. Çoban.

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Çoban, C., Çiftçi, Y.Ö. & Çolakoğlu, K. Structural, electronic, elastic, optical, and vibrational properties of HfXSb (X = Co, Rh, Ru) half-Heusler compounds: an ab initio study. Indian J Phys 90, 1233–1241 (2016). https://doi.org/10.1007/s12648-016-0873-2

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