Structural, electronic and thermal properties of Mo3Ir superconductors

Abstract

Self consistent first principle calculations on superconducting material Mo3Ir of A15 phase have been performed to understand their fundamental characteristics of the structural, electronic and thermal properties. The bulk modulus (B0), Debye temperature (θD), density of states (N (EF)) and electronic specific heat coefficient (γ) have been computed in terms of the electronic structure results obtained by using the tight-binding linear muffin tin orbital (TB-LMTO) method based on the density functional theory (DFT) within the local density approximation (LDA). Structural, electronic and thermal properties calculated here are found to corroborate well with the experimental and theoretical results of literature.