Effect of pressure and Hubbard potential on the electronic and magnetic properties of thorium monopnictides ThPn (Pn = N, P, As, Sb, Bi) in respect of crystal field splitting, charge transfer and spin flipping of magnetic moments

Abstract

Thorium pnictides, besides their fundamental implications, are potential candidates for the emerging clean nuclear energy technology. Hereby, we investigate from first-principles the structural, electronic and magnetic properties of thorium monopnictides ThPn (Pn = N, P, As, Sb, Bi) subjected to high pressure with the Hubbard correction. The total energy is calculated by employing the full-potential linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method. The structural properties of the compounds subjected to elevated pressure are computed by treating the exchange-correlation energy terms in Kohn-Sham equation (KSE) within Perdew-Burke-Ernzerhof (PBE) corrected generalized gradient approximation (GGA). However, in order to investigate the electronic band structure, density of states and spin magnetic moments of the monopnictides, we employed Hubbard DFT model (LDA + U) at various pressures. In conformation to the earlier studies, the monopnictides show nonmagnetic metallic character having small spin magnetic moments. The external pressure and Hubbard potential play a key role in mechanism of charge transfer, crystal field splitting as well as spin flipping of magnetic moments.