Effect of spin-polarization on structural, electronic, and lattice dynamical properties of ‘MnY2Ga’ Full Heusler alloy

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.