Wave functions, electronic localization, and bonding properties for correlated materials beyond the Kohn-Sham formalism

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Abstract

Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the
electron-electron correlation effects that are missing in current density functional theory (DFT) calculations.
However, there has been relatively little focus on the wavefunctions from these theories. We present the methodology of the newly developed ELK-TRIQS interface and how to calculate the DFT with DMFT (DFT+DMFT) wavefunctions, which can be used to calculate DFT+DMFT wavefunction dependent quantities. We illustrate
this by calculating the electron localization function (ELF) in monolayer SrVO3 and CaFe2As2, which provides
a means of visualizing their chemical bonds. Monolayer SrVO3 ELFs are sensitive to the charge redistribution
between the DFT, one-shot DFT+DMFT and fully charge self-consistent DFT+DMFT calculations. In both
tetragonal and collapsed tetragonal CaFe2As2 phases, the ELF changes weakly with correlation induced charge
redistribution of the hybridized As-p and Fe-d states. Nonetheless, the interlayer As-As bond in the collapsed
tetragonal structure is robust to the changes at and around the Fermi level.
Original languageEnglish
Article number035106
Number of pages12
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume103
Issue number3
DOIs
Publication statusPublished - 6 Jan 2021

Bibliographical note

Funding Information:
A.D.N.J. and E.I.H.-L. acknowledge funding and support from the Engineering and Physical Sciences Research Council (EPSRC). M.A. acknowledges financial support from the Austrian Science Fund (FWF), START Program No. Y746. A.H. acknowledges the Flatiron Institute, which is a division of the Simons Foundation. The authors acknowledge Dr. M. Zingl and the developers of triqs and Dr. J. K. Dewhurst and the elk developers for their valuable contributions. Calculations were performed using the computational facilities of the Advanced Computing Research Centre, University of Bristol . The vesta package has been used in the preparation of some figures.

Publisher Copyright:
© 2021 American Physical Society.

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