Details

Autor(en) / Beteiligte

• Dirnberger, David
• Kresse, Georg
• Franchini, Cesare
• Reticcioli, Michele

Titel

Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions

Ist Teil von

• Journal of physical chemistry. C, 2021-06, Vol.125 (23), p.12921-12928

Ort / Verlag

American Chemical Society

Erscheinungsjahr

2021

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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)Ru2x As2 superconductor, the interaction between adsorbates and polaronic states on the TiO2(110) surface, and the band splitting induced by noncollinear spin fluctuations in EuCd2As2.