Data for: Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study
This dataset contains the input files, output data, and post-processing scripts associated with the DFT+DMFT study of the copper-substituted lead–vanadium bromine apatite Pb9Cu(VO4)6Br2 (arXiv:2511.04475). It supports the analysis of correlated electronic structure, spectral properties, and local sp...
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| Datum: | 2025 |
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DataverseUA
2025
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| Online Zugang: | https://doi.org/10.48788/DVUA/UTUHLT |
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| Назва журналу: | Open Data Repository of the National Academy of Sciences of Ukraine |
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Open Data Repository of the National Academy of Sciences of Ukraine| Zusammenfassung: | This dataset contains the input files, output data, and post-processing scripts associated with the DFT+DMFT study of the copper-substituted lead–vanadium bromine apatite Pb9Cu(VO4)6Br2 (arXiv:2511.04475). It supports the analysis of correlated electronic structure, spectral properties, and local spin dynamics over a range of temperatures and band fillings.
The dft_input directory includes Quantum ESPRESSO and Wannier90 input files used to construct the non-interacting electronic structure and low-energy Wannier Hamiltonians. The dmft-config-files folder contains DFT+DMFT configuration files for calculations performed with the TRIQS/solid_dmft framework. Raw outputs of the DMFT calculations are stored in dmft-output-files.
Processed results, such as observables and the analytically continued spectral funciton, are collected in dmft-results. The plots directory provides the scripts used to generate the figures in the manuscript. |
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