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Onset of magnetic order in strongly-correlated systems from ab initio electronic structure calculations: application to transition metal oxides
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Hughes, I. D., Daene, M., Ernst, A., Hergert, W., Lueders, M., Staunton, Julie B., Szotek, Z. and Temmerman, W. M. (2008) Onset of magnetic order in strongly-correlated systems from ab initio electronic structure calculations: application to transition metal oxides. New Journal of Physics, Vol.10 . Article No. 063010. doi:10.1088/1367-2630/10/6/063010 ISSN 1367-2630.
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Official URL: http://dx.doi.org/10.1088/1367-2630/10/6/063010
Abstract
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation (SIC-LSDA). The self-interaction correction is implemented locally, within the Kohn-Korringa-Rostoker (KKR) multiple-scattering method. Thermally induced magnetic fluctuations are treated using a mean-field 'disordered local moment' (DLM) approach and at no stage is there a fitting to an effective Heisenberg model. We apply the theory to the 3d transition metal oxides, where our calculations reproduce the experimental ordering tendencies, as well as the qualitative trend in ordering temperatures. We find a large insulating gap in the paramagnetic state which hardly changes with the onset of magnetic order.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Journal or Publication Title: | New Journal of Physics | ||||
Publisher: | IOP Publishing | ||||
ISSN: | 1367-2630 | ||||
Official Date: | 6 June 2008 | ||||
Dates: |
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Volume: | Vol.10 | ||||
Number of Pages: | 13 | ||||
Page Range: | Article No. 063010 | ||||
DOI: | 10.1088/1367-2630/10/6/063010 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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