Data for Electronic and structural properties of Rh- and Pd-based kagome-layered shandites from first principles
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2022-09-01
2025-12-09
2025-12-09
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2025-12-09
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Buiarelli, Luca
buiar001@umn.edu
buiar001@umn.edu
Abstract
First-principles study of shandites M3A2Ch2, with M=Pd,Rh, A=Bi,In,Pb,Sn,Tl and Ch=S,Se. The density functional theory (DFT) and density functional perturbation theory (DFPT) were carried out using Abinit and the dataset contains all the input files needed to reproduce the results. The dataset contains also the cif files containing the relaxed shandite structure of each compound.
Description
Two folders are included: Abinit and Structures. The Structures directory contains the relaxed shandite structures of all the 20 materials simulated in the paper, in the format of .cif files. These files are human readable but can also be opened with the VESTA software or other similar software for visualization. The Abinit directory contains all the input files needed for replicating the calculations whose results are presented in the paper. Abinit 9.10.1 was used, which can be downloaded from [1]. All the calculations used PBEsol of the type PAW JTH v1.1, stringent accuracy and xml format obtained from PseudoDojo [2]. For simplicity, all the Abinit files are given only for the case of Rh3Bi2S2, but one can simply change the names of the atoms and change the structural parameters to run calculations for any of the other 19 compounds.
[1] https://www.abinit.org/
[2] https://www.pseudo-dojo.org/
Referenced by
https://doi.org/10.48550/arXiv.2507.23329
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Attribution-NonCommercial 4.0 International
http://creativecommons.org/licenses/by-nc/4.0/
http://creativecommons.org/licenses/by-nc/4.0/
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Work at the University of Minnesota (L.B. and T.B.) were supported by the NSF CAREER grant DMR-2046020.
M.H.C. is supported by ERC grant project 101164202 -- SuperSOC. Funded by the European Union.
M.H.C. is supported by ERC grant project 101164202 -- SuperSOC. Funded by the European Union.
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Buiarelli, Luca; Birol, Turan; Andersen, Brian M; Christensen, Morten H. (2025). Data for Electronic and structural properties of Rh- and Pd-based kagome-layered shandites from first principles. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/eb0t-x263.
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Readme.txt
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Abinit.zip
Input files
(18.59 KB)
Structures.zip
Relaxed shandite structures
(11.27 KB)
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