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Updated: Sep 24, 2025

Writing and Low-Temperature Characterization of Oxide Nanostructures
Published on: July 18, 2014
Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional
Wooil Yang1, Bo Gyu Jang2, Young-Woo Son2
1Department of Physics, Pohang University of Science and Technology, Pohang 37673, Republic of Korea.
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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