JOURNAL ARTICLE

Impact of Cr–O hybridization in ACrO3 (A = La, Y): A theoretical investigation.

  • Published In: Modern Physics Letters B, 2024, v. 38, n. 5. P. 1 1 of 3

  • Database: Academic Search Ultimate 2 of 3

  • Authored By: Swami, Jeel; Dixit, Ambesh; Tiwari, Brajesh 3 of 3

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. [ABSTRACT FROM AUTHOR]

Additional Information

  • Source:Modern Physics Letters B. 2024/02, Vol. 38, Issue 5, p1
  • Document Type:Article
  • Subject Area:Science
  • Publication Date:2024
  • ISSN:0217-9849
  • DOI:10.1142/S0217984923502287
  • Accession Number:174253240
  • Copyright Statement:Copyright of Modern Physics Letters B is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

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