We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Impact of Cr–O hybridization in ACrO<sub>3</sub> (A = La, Y): A theoretical investigation.
- Authors
Swami, Jeel; Dixit, Ambesh; Tiwari, Brajesh
- 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 bandgaps 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.
- Subjects
ORBITAL hybridization; HUBBARD model; CHEMICAL bond lengths; DENSITY functional theory; BOND angles
- Publication
Modern Physics Letters B, 2024, Vol 38, Issue 5, p1
- ISSN
0217-9849
- Publication type
Article
- DOI
10.1142/S0217984923502287