Anisotropic Optic Conductivities due to Spin and Orbital Orderings in LaVO3 and YVO3: First-Principles Studies

TL;DR

This study uses first-principles calculations to analyze how spin and orbital orderings influence the anisotropic optical conductivities in LaVO3 and YVO3, explaining experimental spectra and temperature effects.

Contribution

It provides a detailed first-principles analysis of the impact of spin and orbital orderings on optical anisotropy in transition-metal oxides.

Findings

Distinct optical anisotropy in LaVO3 and YVO3 due to spin and orbital orderings

Qualitative agreement between calculations and low-temperature experimental spectra

Persistence of low-temperature phase characteristics at higher temperatures in YVO3

Abstract

The anisotropy of low energy (0$\sim$5eV) optical excitations in strongly correlated transition-metal oxides is closely related to the spin and orbital orderings. The recent successes of LDA+$U$ method in describing the magnetic and electronic structures enable us to calculate the optical conductivity from first-principles. The LaVO$_3$ and YVO$_3$, both of which have $3d^2$ configuration and have various spin and orbital ordered phases at low temperature, show distinct anisotropy in the optical spectra. The effects of spin and orbital ordering on the anisotropy are studied in detail based on our first-principles calculations. The experimental spectra of both compounds at low temperature phases can be qualitatively explained with our calculations, while the studies for the intermediate temperature phase of YVO$_3$ suggest the substantial persistence of the low temperature phase at elevated temperature.