Electronic State Unfolding for Plane Waves

Author(s)
David Dirnberger, Georg Kresse, Cesare Franchini, Michele Reticcioli
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.

Organisation(s)
Computational Materials Physics
External organisation(s)
VASP Software GmbH, Università degli Studi di Bologna
Journal
Journal of Physical Chemistry C
Volume
125
Pages
12921–12928
No. of pages
8
ISSN
1932-7447
DOI
https://doi.org/10.1021/acs.jpcc.1c02318
Publication date
06-2021
Peer reviewed
Yes
Austrian Fields of Science 2012
103009 Solid state physics
ASJC Scopus subject areas
Electronic, Optical and Magnetic Materials, Energy(all), Physical and Theoretical Chemistry, Surfaces, Coatings and Films
Portal url
https://ucris.univie.ac.at/portal/en/publications/electronic-state-unfolding-for-plane-waves(f699d783-66b1-4809-b9f2-c6a527f1d3e3).html