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

TL;DR

This paper presents a self-consistent Hubbard functional approach to accurately compute lattice dynamics, phonon dispersion, and dielectric properties of antiferromagnetic transition-metal oxides, improving upon traditional density functional methods.

Contribution

The study introduces a self-consistent method incorporating both on-site and intersite Hubbard interactions for precise lattice dynamic calculations of strongly correlated oxides.

Findings

Accurate phonon dispersion matching experimental data.

Good agreement of Born effective charges and dielectric constants with experiments.

Provides a cost-effective first-principles computational approach.

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.