First-principles investigation of structural, elastic, electronic and magnetic properties of Be0.75Co0.25Y (Y S, Se and Te) compounds

Abstract We have theoretically investigated the structural, elastic, electronic and magnetic properties of Be 0.75 Co 0.25 Y (Y S, Se and Te) alloys, in their zinc-blend phase. This study is carried out by using the full-potential augmented plane wave plus local orbitals method within the density functional theory. Foe computing the exchange-correlation potential, the Wu and Cohen generalized gradient approximation is employed to calculate structural and elastic properties whereas the modified Becke and Johnson potential local density approximation is utilized to examine electronic and magnetic properties. By minimizing the total energy in paramagnetic (PM) and ferromagnetic (FM) phases, it is found the studied compounds are stable in FM structure. The mechanical behavior of the studied compounds is reported with the calculation of shear modulus, Young's modulus, and Poisson's ratio provides. Such mechanical aspects might be useful for the experimentalists to study the mechanical properties upon alloying BeY compounds with Co. We also compute electronic structures, density of states (total and partial), pd -exchange splitting and magnetic moments. Moreover, bond nature is studied by estimating the spin polarized charge densities of Be 0.75 Co 0.25 Y (Y S, Se and Te).