2023/08/08 by Jeel Swami, Swami, Jeel, Ambesh Dixit +3
Chemistry · Materials Science · #FOS: Physical sciences #Inorganic Chemistry and Materials #Inorganic Fluorides and Related Compounds #Materials Science (cond-mat.mtrl-sci) #Strongly Correlated Electrons (cond-mat.str-el) #ZnO doping and properties
paper · pdf · doi:10.48550/arxiv.2308.04090
openalex publication_date 2023/08/08 · openalex created_date 2023/08/10 · openalex updated_date 2026/07/28
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.