First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application
K. Klinton Brito,
D. Shobana Priyanka,
M. Srinivasan
et al.
Abstract:XCoP (XTi, Zr, Hf) half Heusler alloys are investigated through density functional theory in stable non‐magnetic phase. The exchange‐correlation functional Generalized Gradient Approximation (GGA) is used to study these alloys. The equilibrium lattice constants and corresponding ground state energies of the studied alloys are calculated in stable γ‐phase. All these three reported alloys exhibit semiconducting behavior with corresponding bandgap values of 1.40, 1.29, and 1.38 eV for TiCoP, ZrCoP, and HfCoP, re… Show more
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