Magnetic properties of DyCo{sub 5} and TbCo{sub 5} intermetallics from the electronic structure calculations
Abstract
LSDA and LSDA+U calculations, with spin-orbit coupling (SOC) included, were performed for DyCo{sub 5} and TbCo{sub 5} intermetallic compounds. In the case of magnetic moments, LSDA-SOC calculations give results in good agreement with the experimental data. However, LSDA has shown to be unable to predict relative stabilities of ferromagnetic and ferrimagnetic configurations of the 4f and 3d spin sublattices giving the wrong result that the ferromagnetic configuration is more stable. LSDA+U method cures this problem and gives correct result. Additionally, within the accuracy of available experimental data, the corresponding effective exchange fields are in reasonable agreement with experiment.
- Authors:
-
- Laboratory for Solid State Chemistry, Division of Materials Chemistry, Institute Rudjer Boskovic, P.O. Box 180, 10002 Zagreb (Croatia), E-mail: gmiletic@irb.hr
- Laboratory for Solid State Chemistry, Division of Materials Chemistry, Institute Rudjer Boskovic, P.O. Box 180, 10002 Zagreb (Croatia)
- Publication Date:
- OSTI Identifier:
- 21015690
- Resource Type:
- Journal Article
- Resource Relation:
- Journal Name: Journal of Solid State Chemistry; Journal Volume: 180; Journal Issue: 2; Other Information: DOI: 10.1016/j.jssc.2006.11.010; PII: S0022-4596(06)00596-2; Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COBALT ALLOYS; DYSPROSIUM ALLOYS; ELECTRONIC STRUCTURE; INTERMETALLIC COMPOUNDS; L-S COUPLING; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; SPIN; TERBIUM ALLOYS
Citation Formats
Miletic, G.I., and Blazina, Z. Magnetic properties of DyCo{sub 5} and TbCo{sub 5} intermetallics from the electronic structure calculations. United States: N. p., 2007.
Web. doi:10.1016/j.jssc.2006.11.010.
Miletic, G.I., & Blazina, Z. Magnetic properties of DyCo{sub 5} and TbCo{sub 5} intermetallics from the electronic structure calculations. United States. doi:10.1016/j.jssc.2006.11.010.
Miletic, G.I., and Blazina, Z. Thu .
"Magnetic properties of DyCo{sub 5} and TbCo{sub 5} intermetallics from the electronic structure calculations". United States.
doi:10.1016/j.jssc.2006.11.010.
@article{osti_21015690,
title = {Magnetic properties of DyCo{sub 5} and TbCo{sub 5} intermetallics from the electronic structure calculations},
author = {Miletic, G.I. and Blazina, Z.},
abstractNote = {LSDA and LSDA+U calculations, with spin-orbit coupling (SOC) included, were performed for DyCo{sub 5} and TbCo{sub 5} intermetallic compounds. In the case of magnetic moments, LSDA-SOC calculations give results in good agreement with the experimental data. However, LSDA has shown to be unable to predict relative stabilities of ferromagnetic and ferrimagnetic configurations of the 4f and 3d spin sublattices giving the wrong result that the ferromagnetic configuration is more stable. LSDA+U method cures this problem and gives correct result. Additionally, within the accuracy of available experimental data, the corresponding effective exchange fields are in reasonable agreement with experiment.},
doi = {10.1016/j.jssc.2006.11.010},
journal = {Journal of Solid State Chemistry},
number = 2,
volume = 180,
place = {United States},
year = {Thu Feb 15 00:00:00 EST 2007},
month = {Thu Feb 15 00:00:00 EST 2007}
}
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