Structural, electronic, magnetic & elastic properties of Full-Heusler alloys: normal and inverse Zr2RhGa, Co2TiSn using FP-LAPW method
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Date
2018-10-24
Authors
أبو بكر, ضحى نصر
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Publisher
An-Najah National University
Abstract
The equilibrium structural parameters, electronic, magnetic and elastic properties of the normal and inverse Zr2RhGa and Co2TiSn Full-Heusler compounds have been studied using density functional theory (DFT) and full–potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2k package. The Generalized Gradient Approximation (GGA) has been used for the exchange-correlation potential (VXC) to compute the equilibrium structural parameters; lattice constant (a), bulk modulus (B), bulk modulus pressure derivative (B). In addition to GGA approach, the modified Becke Johnson (mBJ) scheme has been used to calculate the band gap energies. The normal Heusler Co2TiSn compound and inverse Heusler Zr2RhGa compound within GGA and mBJ approaches are found to have a half-metallic behavior, with an indirect energy gap in the spin down configuration. The total magnetic moment for normal Co2TiSn and inverse Zr2RhGa Full-Heusler compounds are to some extent compatible with the experimental and theoretical results. The normal Co2TiSn and inverse Zr2RhGa Full-Heusler compounds are mechanically stable; are satisfy the Born mechanical stability criteria. B/S ratio shows that the normal Co2TiSn has a brittle nature. While the inverse has a ductile nature. Poisson’s ratio (ν) values show that the normal Co2TiSn and inverse Zr2RhGa Full-Heusler compounds have an ionic bond nature.