Global InformationFLEUR information
| Developer(s) | The FLEUR team |
|---|---|
| Stable release | MaX-R7.1
/ March 20, 2024 |
| Repository | iffgit |
| Written in | Fortran |
| Operating system | Linux |
| License | MIT License |
| Website | www |
The FLEUR code[1] (also Fleur or fleur) is an open-source scientific software package for the simulation of material properties of crystalline solids, thin films, and surfaces. It implements Kohn-Sham density functional theory (DFT) in terms of the all-electron full-potential linearized augmented-plane-wave method. With this, it is a realization of one of the most precise DFT methodologies.[2] The code has the common features of a modern DFT simulation package. In the past, major applications have been in the field of magnetism, spintronics, quantum materials, e.g. in ultrathin films,[3] complex magnetism like in spin spirals or magnetic Skyrmion lattices,[4] and in spin-orbit related physics, e.g. in graphene[5] and topological insulators.[6]
- ^ Wortmann, Daniel; Michalicek, Gregor; Baadji, Nadjib; Betzinger, Markus; Bihlmayer, Gustav; Bröder, Jens; Burnus, Tobias; Enkovaara, Jussi; Freimuth, Frank; Friedrich, Christoph; Gerhorst, Christian-Roman; Granberg Cauchi, Sabastian; Grytsiuk, Uliana; Hanke, Andrea; Hanke, Jan-Philipp; Heide, Marcus; Heinze, Stefan; Hilgers, Robin; Janssen, Henning; Klüppelberg, Daniel Aaaron; Kovacik, Roman; Kurz, Philipp; Lezaic, Marjana; Madsen, Georg K. H.; Mokrousov, Yuriy; Neukirchen, Alexander; Redies, Matthias; Rost, Stefan; Schlipf, Martin; Schindlmayr, Arno; Winkelmann, Miriam; Blügel, Stefan (3 May 2023), FLEUR, Zenodo, doi:10.5281/zenodo.7576163
- ^ Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T.; Blaha, P.; Blugel, S.; Blum, V.; Caliste, D.; Castelli, I. E.; Clark, S. J.; Dal Corso, A.; de Gironcoli, S.; Deutsch, T.; Dewhurst, J. K.; Di Marco, I.; Draxl, C.; Dułak, M.; Eriksson, O.; Flores-Livas, J. A.; Garrity, K. F.; Genovese, L.; Giannozzi, P.; Giantomassi, M.; Goedecker, S.; Gonze, X.; Granas, O.; Gross, E. K. U.; Gulans, A.; Gygi, F.; Hamann, D. R.; Hasnip, P. J.; Holzwarth, N. A. W.; Iuşan, D.; Jochym, D. B.; Jollet, F.; Jones, D.; Kresse, G.; Koepernik, K.; Kucukbenli, E.; Kvashnin, Y. O.; Locht, I. L. M.; Lubeck, S.; Marsman, M.; Marzari, N.; Nitzsche, U.; Nordstrom, L.; Ozaki, T.; Paulatto, L.; Pickard, C. J.; Poelmans, W.; Probert, M. I. J.; Refson, K.; Richter, M.; Rignanese, G.-M.; Saha, S.; Scheffler, M.; Schlipf, M.; Schwarz, K.; Sharma, S.; Tavazza, F.; Thunstrom, P.; Tkatchenko, A.; Torrent, M.; Vanderbilt, D.; van Setten, M. J.; Van Speybroeck, V.; Wills, J. M.; Yates, J. R.; Zhang, G.-X.; Cottenier, S. (25 March 2016). "Reproducibility in density functional theory calculations of solids". Science. 351 (6280): aad3000. Bibcode:2016Sci...351.....L. doi:10.1126/science.aad3000. hdl:1854/LU-7191263. PMID 27013736. S2CID 206642768.
- ^ Bode, M.; Heide, M.; von Bergmann, K.; Ferriani, P.; Heinze, S.; Bihlmayer, G.; Kubetzka, A.; Pietzsch, O.; Blügel, S.; Wiesendanger, R. (May 2007). "Chiral magnetic order at surfaces driven by inversion asymmetry". Nature. 447 (7141): 190–193. Bibcode:2007Natur.447..190B. doi:10.1038/nature05802. PMID 17495922. S2CID 4421433.
- ^ Heinze, Stefan; von Bergmann, Kirsten; Menzel, Matthias; Brede, Jens; Kubetzka, André; Wiesendanger, Roland; Bihlmayer, Gustav; Blügel, Stefan (September 2011). "Spontaneous atomic-scale magnetic skyrmion lattice in two dimensions". Nature Physics. 7 (9): 713–718. Bibcode:2011NatPh...7..713H. doi:10.1038/nphys2045.
- ^ Han, Wei; Kawakami, Roland K.; Gmitra, Martin; Fabian, Jaroslav (October 2014). "Graphene spintronics". Nature Nanotechnology. 9 (10): 794–807. arXiv:1503.02743. Bibcode:2014NatNa...9..794H. doi:10.1038/nnano.2014.214. PMID 25286274. S2CID 3009069.
- ^ Eremeev, Sergey V.; Landolt, Gabriel; Menshchikova, Tatiana V.; Slomski, Bartosz; Koroteev, Yury M.; Aliev, Ziya S.; Babanly, Mahammad B.; Henk, Jürgen; Ernst, Arthur; Patthey, Luc; Eich, Andreas; Khajetoorians, Alexander Ako; Hagemeister, Julian; Pietzsch, Oswald; Wiebe, Jens; Wiesendanger, Roland; Echenique, Pedro M.; Tsirkin, Stepan S.; Amiraslanov, Imamaddin R.; Dil, J. Hugo; Chulkov, Evgueni V. (January 2012). "Atom-specific spin mapping and buried topological states in a homologous series of topological insulators". Nature Communications. 3 (1): 635. Bibcode:2012NatCo...3..635E. doi:10.1038/ncomms1638. PMID 22273673. S2CID 20501596.