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Comparative study of correlation effects in CaVO3 and SrVO3

I. A. Nekrasov·G. Keller·D. E. Kondakov·A. V. Kozhevnikov·Th. Pruschke·K. Held·D. Vollhardt·V. I. Anisimov
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Abstract

We present parameter-free LDA+DMFT (local density approximation + dynamical mean field theory) results for the many-body spectra of cubic SrVO3 and orthorhombic CaVO3. Both systems are found to be strongly correlated metals, but not on the verge of a metal-insulator transition. In spite of the considerably smaller V-O-V bond angle in CaVO3 the LDA+DMFT spectra of the two systems for energies E E_F shows more pronounced, albeit still small, differences. This is in contrast to earlier theoretical and experimental conclusions, but in good agreement with recent bulk-sensitive photoemission and x-ray absorption experiments.

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I. A. Nekrasov, G. Keller, D. E. Kondakov, A. V. Kozhevnikov, Th. Pruschke, K. Held, D. Vollhardt, V. I. Anisimov. 2005-01-12. Comparative study of correlation effects in CaVO3 and SrVO3. https://doi.org/10.1103/physrevb.72.155106

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