Published April 26, 2022
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Van Hove tuning of AV3Sb5 kagome metals under pressure and strain
Authors/Creators
- 1. Institut für Theoretische Physik und Astrophysik and Würzburg-Dresden Cluster of Excellence ct.qmat, Universität Würzburg, 97074 Würzburg, Germany
- 2. Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany -- CAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China
- 3. Department of Physics, University of Zurich, Winterthurerstrasse 190, 8057 Zurich, Switzerland
- 4. Department of Physics and Astronomy, Alma Mater Studiorum, University of Bologna, 40127 Bologna, Italy -- Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, New York 10010, USA
Description
Here are provided input and results concerning our paper "Van Hove tuning of AV3Sb5 kagome metals under pressure and strain".
You can find material on the CDW phases (Star of David and inverse Star of David), about the geometries and the total energy values as a function of the hydro-static pressure. Also you can find the density of states and the band structures as a function of pressure and uniaxial strain (along a-axis or along c-axis) for the three compounds CsV3Sb5, KV3Sb5 and RbV3Sb5.
The calculations have been mainly done with VASP, and post-processed with vaspkit.
Further information can be found inside the README file, or inside the files themselves.
Please contact the corresponding author for any question or comment.