Understanding the computational insights of spin-polarised density functional theory into the newly half-metallic f electron-based actinide perovskites SrMO3 (M = Pa, Np, Cm, Bk)

Abstract

Abstract Here, we investigated the structural, mechanical, electronic, magnetic, thermodynamic and thermoelectric properties of Strontium based simple perovskites SrMO3 (M = Pa, Np, Cm, Bk) by using density functional theory. First and foremost, the ground state stability of these perovskites was initially evaluated by optimizing their total ground state energies in distinct ferromagnetic and non-magnetic configurations. The structural stability in terms of their ground state energies defines that these alloys stabilize in ferromagnetic rather than competing non-magnetic phase. From the understandings of mechanical parameters these alloys are characterized to be ductile in nature. After that, two approximation schemes namely Generalized Gradient approximation and Tran-Blaha modified Becke-Johnson potential have been used to find their intimate electronic structures which displays the half-metallic nature of these alloys. Further, we have verified temperature and pressure effect on these alloys. Finally, the transport properties have been evaluated within the selected temperature range of 150–900 K. In view of this, the different transport parameters along with half-metallic nature advocate their possible applications in thermoelectric and spintronics devices.