Ab initio study of Y3AlZ (Z = B, C, N, O)

Abstract

Electronic band structure calculations have been carried out for Y3AlZ (Z=B, C, N, O) system to check the possibility of new superconductor. The band structure calculations were carried out by augmented plane wave and local orbital (APW+LO) method using WIEN2K software, based on density functional theory (DFT). Lattice parameters of Y3AlZ system were found with volume optimization. It is observed that lattice parameter decreases with decrease in atomic radii of Z interstitials. Maximum density of states at Fermi level is found for Y3AlB among Y3AlZ system