Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method
SCIE
SCOPUS
- Title
- Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method
- Authors
- Yang, Wooil; Jang, Bo Gyu; Son, Young-Woo; Jhi, Seung-Hoon
- Date Issued
- 2022-07
- Publisher
- IOP Publishing Ltd
- Abstract
- We study the lattice dynamics of antiferromagnetic transition-metal oxides by using self-consistent Hubbard functionals. We calculate the ground states of the oxides with the on-site and intersite Hubbard interactions determined self-consistently within the framework of density functional theory. The on-site and intersite Hubbard terms fix the errors associated with the electron self-interaction in the local and semilocal functionals. Inclusion of the intersite Hubbard terms in addition to the on-site Hubbard terms produces accurate phonon dispersion of the transition-metal oxides. Calculated Born effective charges and high-frequency dielectric constants are in good agreement with experiment. Our study provides a computationally inexpensive and accurate set of first-principles calculations for strongly-correlated materials and related phenomena.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/117902
- DOI
- 10.1088/1361-648X/ac6c69
- ISSN
- 0953-8984
- Article Type
- Article
- Citation
- JOURNAL OF PHYSICS-CONDENSED MATTER, vol. 34, no. 29, 2022-07
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