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)
Sakshi Gautam, Sukriti Ghosh, Dinesh C. Gupta
Abstract
(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.