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

¹ Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences Beijing 100190, China
² Centre de Physique Théorique, Ecole Polytechnique, CNRS UMR 7644 - 91128 Palaiseau, France
³ Collège de France - 11 place Marcelin Berthelot, 75005 Paris, France
⁴ European Theoretical Synchrotron Facility - Europe
⁵ Kavli Institute for Theoretical Physics, University of California - Santa Barbara, CA 93106, USA

^(a) vanroeke@cpht.polytechnique.fr
^(b) biermann@cpht.polytechnique.fr

Received: 15 November 2014
Accepted: 20 November 2014

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.