Orbital fluctuations in the different phases of LaVO3 and YVO3

TL;DR

This study explores quantum orbital fluctuations in LaVO3 and YVO3, revealing how structural distortions influence orbital and magnetic order through advanced modeling and spectral analysis.

Contribution

It introduces ab-initio Hubbard models and dynamical mean-field theory to analyze orbital fluctuations and their suppression in different phases of LaVO3 and YVO3.

Findings

Quantum orbital fluctuations are strong in orthorhombic LaVO3.

Fluctuations are suppressed in LaVO3's monoclinic phase at 140 K.

In YVO3, fluctuations are suppressed already at 300 K.

Abstract

We investigate the importance of quantum orbital fluctuations in the orthorhombic and monoclinic phases of the Mott insulators LaVO3 and YVO3. First, we construct ab-initio material-specific t2g Hubbard models. Then, by using dynamical mean-field theory, we calculate the spectral matrix as a function of temperature. Our Hubbard bands and Mott gaps are in very good agreement with spectroscopy. We show that in orthorhombic LaVO3, quantum orbital fluctuations are strong and that they are suppressed only in the monoclinic 140 K phase. In YVO3 the suppression happens already at 300 K. We show that Jahn-Teller and GdFeO3-type distortions are both crucial in determining the type of orbital and magnetic order in the low temperature phases.