First-principles study of structural, electronic, magnetic and thermoelectric properties of the cubic mono-pnictides of thorium ThPn (Pn = Sb and Bi)

Abstract

This study presents the density-functional-theory (DFT) calculations of B1-phase cubic mono-pnictides of thorium, i.e., ThSb and ThBi regarding their structural, electronic, magnetic and thermoelectric properties. We calculated lattice constant, bulk moduli and their pressure derivative, and ground-state energy by the full-potential linearized augmented plane wave (FPLAPW) method. We employed local-density approximation (LDA), with and without spin-polarization effect, and generalized-gradient approximations (GGA) as the exchange-correlation functionals for structural properties. Further comparison of DFT calculations is made with Perdew-Burke-Ernzerh (PBE) and Wu-Cohen (WC) corrections. For the comparative study of magnetic and electronic properties, DFT+U (Hubbard parameter) model is implemented. In addition, we used semiclassical Boltzman theory to explore the thermoelectric properties such as electrical conductivity, Seebeck coefficient, power factor, and figure of merit which present ThSb and ThBi as promising thermoelectric and thermonuclear materials and potential candidates for practical uses in nuclear power and thermoelectric devices.