Temperature and pressure dependent electronic, mechanical and thermal properties of f-electron based ferromagnetic barium neptunate

Abstract

Overall thermal dependence of electronic, thermodynamic and mechanical properties of BaNpO3 oxide have been investigated via full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). Different approximations such as local density approximation (LDA), generalized gradient approximation (GGA), Hubbard approximation potential (GGA+U) have been employed to achieve the optimized calculation results. The calculated structural, electronic and mechanical parameters are consistent with the available experimental and theoretical data. The elastic parameters at different pressures have also been calculated. Half-metallic nature is reflected from the spin polarized band profile of the present material. Moreover, the temperature and pressure dependent thermodynamic properties including Debye Temperature, specific heat capacity, grueinessien parameter, Entropy, thermal expansion, etc have been calculated via quasiharmonic Debye model.