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

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. [ABSTRACT FROM AUTHOR]