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arXiv · 2205.02972

Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method

Wooil Yang·Bo Gyu Jang·Young-Woo Son·Seung-Hoon Jhi
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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.

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Wooil Yang, Bo Gyu Jang, Young-Woo Son, Seung-Hoon Jhi. 2022-05-06. Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method. https://doi.org/10.1088/1361-648x%2Fac6c69

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