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  Assessing the SCAN functional for itinerant electron ferromagnets

Ekholm, M., Gambino, D., Jönsson, H. J. M., Tasnádi, F., Alling, B., & Abrikosov, I. A. (2018). Assessing the SCAN functional for itinerant electron ferromagnets. Physical Review B, 98(9): 094413. doi:10.1103/PhysRevB.98.094413.

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Ekholm, Marcus1, 2, Autor           
Gambino, Davide3, Autor           
Jönsson, H. Johan M.4, Autor           
Tasnádi, Ferenc5, Autor           
Alling, Björn6, 7, Autor           
Abrikosov, Igor A.1, 8, Autor           
Affiliations:
1Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183 Linköping, Sweden, ou_persistent22              
2Swedish E-Science Research Center (SeRC), Linköping University, SE-58183 Linköping, Sweden, ou_persistent22              
3Department of Physics Chemistry, and Biology (IFM), Linköping University, Linköping, Sweden, ou_persistent22              
4Department of Physics Chemistry and Biology (IFM), Linköping University, Linköping, SE-58183, Sweden, ou_persistent22              
5Department of Physics, Chemistry and Biology, Linköping University Linköping, Sweden, ou_persistent22              
6Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              
7Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
8Materials Modeling and Development Laboratory, National University of Science and Technology “MISIS”, 119049 Moscow, Russia, ou_persistent22              

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 Zusammenfassung: Density functional theory is a standard model for condensed-matter theory and computational material science. The accuracy of density functional theory is limited by the accuracy of the employed approximation to the exchange-correlation functional. Recently, the so-called strongly constrained appropriately normed (SCAN) [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.036402] functional has received a lot of attention due to promising results for covalent, metallic, ionic, as well as hydrogen- and van der Waals-bonded systems alike. In this work, we focus on assessing the performance of the SCAN functional for itinerant magnets by calculating basic structural and magnetic properties of the transition metals Fe, Co, and Ni. We find that although structural properties of bcc-Fe seem to be in good agreement with experiment, SCAN performs worse than standard local and semilocal functionals for fcc-Ni and hcp-Co. In all three cases, the magnetic moment is significantly overestimated by SCAN, and the 3d states are shifted to lower energies, as compared to experiments. © 2018 American Physical Society.

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Sprache(n): eng - English
 Datum: 2018-09-11
 Publikationsstatus: Erschienen
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 Ort, Verlag, Ausgabe: -
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 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1103/PhysRevB.98.094413
BibTex Citekey: Ekholm2018
 Art des Abschluß: -

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Titel: Physical Review B
  Kurztitel : Phys. Rev. B
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Woodbury, NY : American Physical Society
Seiten: 7 Band / Heft: 98 (9) Artikelnummer: 094413 Start- / Endseite: - Identifikator: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008