Abstract

In this paper, lattice dynamical properties and other properties such as structural, electronic band structure, and density of states of Full Heusler alloy ‘MnY2Ga’, are studied by using first-principles density functional perturbation theory and density functional theory. The calculated spin-polarization ratio for MnY2Ga is found to be −31.6%, which signifies its false half-metallic character. The phonon dispersion spectra, phonon density of states, and different phonon modes have been determined for the first time using non-spin and spin-polarized calculations and discussed in detail. The lattice dynamical calculations confirm the cubic phase (L21) of MnY2Ga at the ambient conditions of pressure and spin plays a crucial role in vibrations of phonons. The present work reveals that spin-modifies the atomic interactions and structures, and results to give a flexible lattice, which will encourage further applications for the design of functional materials.

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