Ab initio electronic structure of rare earth orthoferrites

Ab initio FP-APW+lo calculations were performed for the rare earth orthoferrites RFeO3 with R=La, Nd, Sm, Gd, Dy, Lu using the well-known WIEN2k package. Ferromagnetic and antiferromagnetic alignments between the iron moments were studied using the GGA (PBE) functional for the exchange-correlation e...

Full description

Saved in:
Bibliographic Details
Published in:Journal of magnetism and magnetic materials 2005-04, Vol.290-291, p.396-399
Main Authors: Iglesias, M., Rodríguez, A., Blaha, P., Pardo, V., Baldomir, D., Pereiro, M., Botana, J., Arias, J.E., Schwarz, K.
Format: Article
Language:English
Subjects:
Density functional calculations
Magnetic moments, calculated
Orthoferrites
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Ab initio FP-APW+lo calculations were performed for the rare earth orthoferrites RFeO3 with R=La, Nd, Sm, Gd, Dy, Lu using the well-known WIEN2k package. Ferromagnetic and antiferromagnetic alignments between the iron moments were studied using the GGA (PBE) functional for the exchange-correlation energy. Antiferromagnetic structures are energetically favoured in all cases. Except for SmFeO3, all antiferromagnetic configurations are insulators, while the ferromagnetic ones give metals except for LaFeO3 and LuFeO3. Hyperfine fields at the iron sites agree with experiment to within 25%.
ISSN:0304-8853
DOI:10.1016/j.jmmm.2004.11.483