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arXiv · 1412.7971

Screened exchange dynamical mean field theory and its relation to density functional theory: SrVO3 and SrTiO3

Ambroise van Roekeghem·Silke Biermann
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Abstract

We present the first application of a recently proposed electronic-structure scheme to transition metal oxides: screened exchange dynamical mean-field theory includes non-local exchange beyond the local density approximation and dynamical correlations beyond standard dynamical mean-field theory. Our results for the spectral function of SrVO3 are in agreement with the available experimental data, including photoemission spectroscopy and thermodynamics. Finally, the 3d0 compound SrTiO3 serves as a test case to illustrate how the theory reduces to the band structure of standard electronic-structure techniques for weakly correlated compounds.

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Ambroise van Roekeghem, Silke Biermann. 2014-12-26. Screened exchange dynamical mean field theory and its relation to density functional theory: SrVO3 and SrTiO3. https://doi.org/10.1209/0295-5075%2F108%2F57003

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