Orbital fluctuations in the different phases of LaVO3 and YVO3

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.

4 pages, 3 figures, final version. To appear in PRL

References in corpus (6)

• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Orbital Physics in the Perovskite Ti Oxides
• Orbital-Spin Structure and Coupling to Lattice in RTiO${}_3$ with R=La,Pr,Nd and Sm
• Lattice Distortion and Magnetism of 3d-$t_{2g}$ Perovskite Oxides
• Structural, electronic, and magneto-optical properties of YVO${}_3$
• First-Principles Computation of YVO3; Combining Path-Integral Renormalization Group with Density-Functional Approach

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