Dataset of calculations for "Density functional Bogoliubov-de Gennes analysis of superconducting Nb and Nb(110) thin films" --------------------------------------------------------------------------------------------------------------------------- This dataset consists of an aiida export file "export_Nb_KKR-BdG.aiida" (zip file, size=288M) which contains the calculations including their provenance for bulk Nb and Nb(110) thin films. The included files are: - README.txt: Description of the files in this dataset - export_Nb_KKR-BdG.aiida: aiida export file of all calculations - Figure1.ipynb: notebook that creates input for Figure 1 - Figure2_3.ipynb: notebook that creates Figures 2 and 3 - Figure4.ipynb: notebook that creates Figure 4 - Figure5.ipynb: notebook that creates Figure 5 - requirements.txt:Python environment used in data generation and analysis Furthermore a short tutorial that introduces BdG calculations with AiiDA-KKR is included in these files: - BdG-tutorial.ipynb: notebook containing a AiiDA-KKR BdG tutorial for superconducting bulk Nb - BdG-tutorial.pdf: pdf version of the tutorial notebook - export_Nb_KKR-BdG.aiida: aiida export file for the tutorial Overview of the most important nodes (used in the plots of the publication): UUID | Description -------------------------------------|----------------------------------- c285e2a3-2994-4e61-ba66-b7a3ed805ea7 | (Fig1) KKR structure for the relaxed 21 layer film ec14c966-249c-4d40-989f-e45a8b918752 | (Fig2) normal state DOS, bulk 902f690c-f850-4216-b92a-0dbf837d7948 | (Fig2) normal state bandstructure, bulk 16d774e5-774d-4d77-bf2e-34c9e399d1ca | (Fig2) BdG-DOS, bulk, T=0.1K 0d15f0ca-2701-47b5-997f-ecb15805308f | (Fig2) BdG-DOS, bulk, T=0.1K 1f92e219-03a0-45e7-903e-c25dce4f0373 | (Fig2) BdG-DOS, bulk, T=1K 79890f8e-d430-4d08-88a5-df269be0e12d | (Fig2) BdG-DOS, bulk, T=1K da977eb2-d247-4633-af4d-49d061c58d65 | (Fig3) KKR-BdG scf for bulk Nb 088a45d5-cbb9-4c13-b9ce-0c5b15b374ac | (Fig4) normal state DOS for unrelaxed 21 layer film d8568999-a49d-46b9-89a2-ca54fb4a8b3b | (Fig4) BdG-DOS for unrelaxed 21 layer film c7bee213-6c4d-46f4-893f-aa96e0386851 | (Fig4) BdG-DOS part 2 (positive energies) fc083491-5b28-4c29-b44c-fd5a26d33666 | (Fig4) normal state band structure for 21 layer film (unrelaxed) 8339cb63-71f8-42da-b45f-594a319a5934 | (Fig5) KKR-BdG scf of unrelaxed 21 layer film with constant lambda 4cca4380-324c-4ec3-9e4a-c8f38122237e | (Fig5) KKR-BdG scf of unrelaxed 21 layer film with surface phonon softening 4bdfc8d3-f414-40c5-8c79-48c14db19bab | (Fig5) KKR-BdG scf of relaxed geometry with constant lambda ebe9eb8a-8147-40ed-8289-aafc6f7bb0a4 | (Appendix) normal state scf nulk Nb, with SOC d68bcd53-e84f-44fe-9ad2-94675a4951ba | (Appendix) dos normal state, bulk Nb with SOC 902f690c-f850-4216-b92a-0dbf837d7948 | (Appendix) bandstructure normal state, bulk Nb fc02ced8-fe55-4112-a06a-c807f3f179c5 | (Appendix) bandstructure normal state, bulk Nb with SOC 06d3b13c-1241-439d-987d-f6ab8f4f7179 | (Appendix) KKR-BdG scf, bulk Nb with SOC 3abeef1f-7c49-4832-9333-8cc4de0c6e1c | (Appendix) bandstructure, normal state, 9 layers ffe7e750-71ec-4115-8a1c-12eee59032d6 | (Appendix) bandstructure, normal state, 9 layer with SOC