Effect of pressure on electronic, magnetic, thermodynamic and thermoelectric properties of RbNpF3 perovskite

Abstract

This paper delves into an examination of the structural, electronic, magnetic, thermal, and transport properties of RbNpF3 perovskite using first-principle calculations within density functional theory (DFT). Employing the Birch Murghanan's equation of state the geometric optimization of structure confirms the cubic configuration with the Pm-3m (No. 221) space group and stability in ferromagnetic phase. Effect of high pressure on electronic and magnetic properties was also studied. Electronic band structure and density of states assessments confirm metallic character over a wide range of pressure. Furthermore, for the examined compound we have calculated the heat capacity, thermal expansion coefficients and Grüneisen parameter by using the Debye model. We have also calculated the different transport parameters like Seebeck coefficient, electrical conductivity, thermal conductivity and power factor as a function of temperature. These parameters indicate the potential application of the material for generating thermoelectric energy.