Volume 108, Number 5, December 2014
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||02 December 2014|
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
Received: 15 November 2014
Accepted: 20 November 2014
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.
PACS: 71.15.-m – Methods of electronic structure calculations / 71.27.+a – Strongly correlated electron systems; heavy fermions / 71.10.-w – Theories and models of many-electron systems
© EPLA, 2014
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