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Abstract
We investigate the electronic structure of SrMnO3 with density functional theory plus dynamical meanfield theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier functions is a crucial step. Due to the crystalfield splitting of the Mn3d orbitals and their separation from the O−2p bands, SrMnO3 is a material where on first sight a threeband donly model should be sufficient. However, in the present work we demonstrate that the resulting spectrum is considerably influenced by the number of correlated orbitals and the number of bands included in the Wannier function construction. For example, in a d−dp model we observe a splitting of the t2g lower Hubbard band into a more complex spectral structure, not observable in donly models. To illustrate these highfrequency differences we employ the recently developed fork tensor product state (FTPS) impurity solver, as it provides the necessary spectral resolution on the realfrequency axis. We find that the spectral structure of a fiveband d−dp model is in good agreement with PES and XAS experiments. Our results demonstrate that the FTPS solver is capable of performing full fiveband DMFT calculations directly on the realfrequency axis.
Original language  English 

Article number  115156 
Journal  Physical Review B 
Volume  97 
DOIs  
Publication status  Published  27 Mar 2018 
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Dive into the research topics of 'Dynamical meanfield theory on the realfrequency axis: pd hybridization and atomic physics in SrMnO3'. Together they form a unique fingerprint.Projects
 2 Finished

FWF  TOPOMAT  Topological states of matter from first principles
1/11/14 → 31/10/22
Project: Research project

FWF  Thermangas  Thermoelectricity in Manganese Arsenides
1/04/14 → 31/03/17
Project: Research project