Impact of Cr-O hyrbidization in ACrO3 (A=La, Y): A Theoretical Investigation

TL;DR

This theoretical study investigates how Cr-O hybridization influences electronic properties in antiferromagnetic ACrO3 compounds using DFT and Hubbard models, highlighting the role of orbital interactions and structural factors.

Contribution

It provides a detailed analysis of Cr-O hybridization effects on electronic structure and band gaps in ACrO3, emphasizing the importance of Hubbard energy in correlated systems.

Findings

Cr-O hybridization affects orbital degeneracy and electronic structure.

Bond length and angle significantly influence orbital contributions.

Hubbard energy plays a crucial role in correlated electron behavior.

Abstract

Electronic properties of spin polarized antiferromagnetic ACrO3 (A = La, Y) are explored with Hubbard Model using Density Functional Theory (DFT). These two isostructural systems are investigated using the different Hubbard energy and analyzed the hybridization of chromium 3d orbitals and oxygen 2p orbitals and the change in energy band gaps against the Hubbard energy. The bond length and bond angle affect significantly the orbital contributions of Cr-3d and O-2p electrons for both the system. We noticed that the Cr-O hybridization affects the orbital degeneracy and is substantiated with partial density of states. These results emphasize the contribution of Hubbard energy in correlated electron systems.