Title
Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions
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Abstract
Present day computing facilities allow for first-principles density functional theory studies of complex physical and chemical phenomena. Often such calculations are linked to large supercells to adequately model the desired property. However, supercells are associated with small Brillouin zones in the reciprocal space, leading to folded electronic eigenstates that make the analysis and interpretation extremely challenging. Various techniques have been proposed and developed to reconstruct the electronic band structures of super cells unfolded into the reciprocal space of an ideal primitive cell. Here we propose an unfolding scheme embedded directly in the Vienna Ab initio Simulation Package (VASP) that requires modest computational resources and allows for an automatized mapping from the reciprocal space of the supercell to the primitive cell Brillouin zone. This algorithm can compute band structures, Fermi surfaces, and spectral functions by using an integrated postprocessing tool (bands4vasp). Here the method is applied to a selected variety of complex physical situations: the effect of doping on the band dispersion in the BaFe2(1–x)Ru2xAs2 superconductor, the interaction between adsorbates and polaronic states on the TiO2(110) surface, and the band splitting induced by noncollinear spin fluctuations in EuCd2As2.
Keywords
Band structureChemical calculationsOxidesPolaronsQuantum mechanics
Object type
Language
English [eng]
Persistent identifier
https://phaidra.univie.ac.at/o:1536328
Appeared in
Title
The Journal of Physical Chemistry C
Volume
125
Issue
23
ISSN
1932-7447
Issued
2021
From page
12921
To page
12928
Publisher
American Chemical Society (ACS)
Date issued
2021
Access rights
Rights statement
© 2021 The Authors

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