The University of Dublin | Trinity College -- Ollscoil Átha Cliath | Coláiste na Tríonóide
Trinity's Access to Research Archive
Home :: Log In :: Submit :: Alerts ::

School of Physics >
Physics >
Physics (Scholarly Publications) >

Please use this identifier to cite or link to this item:

Title: Ab initio treatment of noncollinear spin systems within the atomic-sphere approximation and beyond
Author's Homepage:
Keywords: Physics
Issue Date: 2000
Publisher: American Physical Society
Citation: Grotheer, O., Ederer, C., Fähnle, M., 'Ab initio treatment of noncollinear spin systems within the atomic-sphere approximation and beyond' in Physical Review B - Condensed Matter and Materials Physics, 62, (9), 2000, pp 5601-5608
Series/Report no.: Physical Review B - Condensed Matter and Materials Physics
Abstract: The properties of noncollinear magnets are often calculated within the framework of density-functional theory in local-spin-density approximation with the additional use of the atomic-sphere approximation for the spin directions. Thereby the intra-atomic noncollinearity is neglected for the calculation of the exchangecorrelation energy by taking into account only those components of the spin density which are parallel to spin quantization axes ~SQAs! defined for the whole atomic spheres. When the magnetic moment directions are calculated in a self-consistent manner, e.g., for systems with intrinsic noncollinearity or when calculating the response of the system to a weak external field with components perpendicular to the moment directions, the SQAs are conventionally chosen to be parallel to the magnetic moments. We present both theoretical arguments and test calculations showing that this choice of SQAs is not the best and may in certain situations lead to wrong results. As a consequence of our arguments we can suggest a better choice of SQAs. Furthermore, a version of the linear-muffin-tin-orbital method is presented where the atomic-sphere approximation for the spin directions and the introduction of local SQAs are not required so that the intraatomic noncollinearity appears already in the basis functions.
Description: PUBLISHED
Appears in Collections:Physics (Scholarly Publications)

Files in This Item:

File Description SizeFormat
Ab initio.pdfpublished (publisher copy) peer-reviewed110.7 kBAdobe PDFView/Open

This item is protected by original copyright

Please note: There is a known bug in some browsers that causes an error when a user tries to view large pdf file within the browser window. If you receive the message "The file is damaged and could not be repaired", please try one of the solutions linked below based on the browser you are using.

Items in TARA are protected by copyright, with all rights reserved, unless otherwise indicated.


Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback