Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles

Abstract

The density functional calculation is performed for centrosymmetric (La-Pm) GaO 3 rare earth gallates, using a full potential linear augmented plane wave method with the LSDA and LSDA+U exchange correlation to treat highly correlated electrons due to the very localized 4f orbitals of rare earth elements, and explore the influence of U = 0.478 Ry on the magnetic phase stability and the densities of states. LSDA+U calculation shows that the ferromagnetic (FM) state of RGaO 3 is energetically more favorable than the anti-ferromagnetic (AFM) one, except for LaGaO 3 where the NM state is the lowest in energy. The energy band gaps of RGaO 3 are found to be in the range of 3.8-4.0 eV, indicating the semiconductor character with a large gap.

First-principles analysis of the structural, electronic, and elastic properties of cubic organic–inorganic perovskite HC(NH 2 ) 2 PbI 3

“…Because the projected density of states (PDOS) and the total density of states (TDOS) provide an in-depth insight into the electronic properties. [25] The PDOS and TDOS for FAPbI 3 are presented in Figs. 3(a)-3(d).…”