Predictive ab-initio study of optoelectronic and magnetic properties of BaDyO3 new perovskite

Abstract

The full potential linear augmented plane wave (FP-LAPW) method based on density functional theory (DFT), is used to study the structural, optoelectronic and magnetic properties of BaDyO3, in different phases: cubic (space group pm3m), Tetragonal (I4mcm), orthorhombic (Ibmm, pbnm and pnma) with both generalized gradient approximation (LSDA) as well as The DFT-D3 method who gives structural results very close to the experimental,  and LSDA+U approaches, where U is on-site Coulomb interaction correction.. We have analyzed the structural parameters, total and partial densities of states. The results show a ferromagnetic ground state for BaDyO3 in LSDA+U due to the strong hybridization effect between Dy-4f and Ba-4f states. The integer value of the total magnetic moment is one of the significance of the semiconductor nature of this material. Furthermore, the results obtained, make the orthorhombic BaDyO3 a promising candidate for application in spintronic.