查看文章

Employing first-principles based on density functional theory, we have investigated thermodynamics, half-metallicity, transport, elastic and structural properties of Co 2 ScSb and Co 2 TiSb full-Heuslers at high temperature and pressure. The existence of perfect band structure and density of states through the modified version of Becke Johnson (mBJ) system delivers more precise and accurate results rather than GGA and GGA​+​ U for both these Heuslers. Structural optimizations support the stability in AlCu 2 Mn-prototype with space symmetry of F m 3− m (# 225) space group in both these alloys. The density of states and band occupation describes the semiconducting nature. Co 2 ScSb and Co 2 TiSb possess an indirect band-gap of 1.08​ eV and 1.32​ eV respectively. The estimation of elastic constants and its other associated mechanical constituents exhibits ductile behavior along with high melting …