Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method. (20th July 2022)

• Record Type: Journal Article
• Authors: Yang, Wooil; Jang, Bo Gyu; Son, Young-Woo; Jhi, Seung-Hoon
• Is Part Of: Journal of physics. Volume 34:Number 29(2022)
• Publication Date: 2022-07-20
• Subjects: lattice -- antiferromagnetic -- oxides -- self-consistent -- strongly-correlated -- extended Hubbard; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac6c69
• Languages: English
• ISSNs: 0953-8984

Abstract

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.