English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
 
 
DownloadE-Mail
  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.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0003-A311-1 Version Permalink: http://hdl.handle.net/21.11116/0000-0003-A312-0
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Ekholm, Marcus1, 2, Author              
Gambino, Davide3, Author              
Jönsson, H. Johan M.4, Author              
Tasnádi, Ferenc5, Author              
Alling, Björn6, 7, Author              
Abrikosov, Igor A.1, 8, Author              
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              

Content

show
hide
Free keywords: -
 Abstract: 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.

Details

show
hide
Language(s): eng - English
 Dates: 2018-09-11
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.98.094413
BibTex Citekey: Ekholm2018
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, NY : American Physical Society
Pages: 7 Volume / Issue: 98 (9) Sequence Number: 094413 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008