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...
Збережено в:
| Дата: | 2025 |
|---|---|
| Автор: | |
| Інші автори: | |
| Опубліковано: |
DataverseUA
2025
|
| Теми: | |
| Онлайн доступ: | https://doi.org/10.48788/DVUA/UTUHLT |
| Теги: |
Додати тег
Немає тегів, Будьте першим, хто поставить тег для цього запису!
|
| Назва журналу: | Open Data Repository of the National Academy of Sciences of Ukraine |
Репозитарії
Open Data Repository of the National Academy of Sciences of Ukraine| _version_ | 1856543382923378688 |
|---|---|
| author | Sukhenko Ihor |
| author2 | Sukhenko, Ihor |
| author_facet | Sukhenko, Ihor Sukhenko Ihor |
| author_sort | Sukhenko Ihor |
| collection | DSpace |
| description | 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. |
| id | doi-10-48788-DVUA-UTUHLT |
| institution | Open Data Repository of the National Academy of Sciences of Ukraine |
| publishDate | 2025 |
| publisher | DataverseUA |
| record_format | dspace |
| spelling | doi-10-48788-DVUA-UTUHLT2025-12-19T02:00:01ZData for: Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT studyhttps://doi.org/10.48788/DVUA/UTUHLTSukhenko IhorDataverseUAThis 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.Physics2025-12-18Sukhenko, Ihor |
| spellingShingle | Physics Sukhenko Ihor Data for: Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study |
| title | Data for: Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study |
| title_full | Data for: Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study |
| title_fullStr | Data for: Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study |
| title_full_unstemmed | Data for: Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study |
| title_short | Data for: Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study |
| title_sort | data for correlated electronic structure and local spin in lead copper vanadium bromine apatite a dmft study |
| topic | Physics |
| url | https://doi.org/10.48788/DVUA/UTUHLT |
| work_keys_str_mv | AT sukhenkoihor dataforcorrelatedelectronicstructureandlocalspininleadcoppervanadiumbromineapatiteadmftstudy |