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: Predicting d0 magnetism: Self-interaction correction scheme
Sponsor: Science Foundation Ireland
Author's Homepage:
Keywords: Physics
Issue Date: 2008
Publisher: The American Physical Society
Citation: Andrea Droghetti, C.D. Pemmaraju, and Stefano Sanvito, Predicting d0 magnetism: Self-interaction correction scheme, Physical Review B, 78, 2008, 140404(R)
Series/Report no.: Physical Review B;
Abstract: Predicting magnetism originating from 2p orbitals is a delicate problem, which depends on the subtle interplay between covalency and Hund’s coupling. Calculations based on density-functional theory and the local spin-density approximation fail in two remarkably different ways. On one hand the excessive delocalization of spin-polarized holes leads to half-metallic ground states and the expectation of room-temperature ferromagnetism. On the other hand, in some cases a magnetic ground state may not be predicted at all. We demonstrate that a simple self-interaction correction scheme modifies both these situations via an enhanced localization of the holes responsible for the magnetism and possibly Jahn-Teller distortion. In both cases the ground state becomes insulating and the magnetic coupling between the impurities becomes weak.
Description: PUBLISHED
Related links:
Appears in Collections:Physics (Scholarly Publications)

Files in This Item:

File Description SizeFormat
Predicting d0 magnetism - self-interaction correction scheme.pdfPublished (publisher's copy) - Peer Reviewed331.81 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