Petit, Leon and Svane, Axel and Szotek, Zdzislawa and Strange, P. and Winter, Herman and Temmerman, Walter (2001) Simple Rules for Determining Valencies of f-electron Systems. Journal of Physics: Condensed Matter, 13 (38). pp. 8697-8706. ISSN 0953-8984.
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The electronic structure of f-electron systems is calculated with the self-interaction-corrected local-spin-density (LSD) approximation. This scheme allows for a splitting of the f-electron manifold into an integral number of localized electrons and self-consistently determined fractional number of band electrons. Therefore, in comparison with the LSD approximation, where all f states are pinned at the Fermi energy, only a maximum of one f band is left at the Fermi energy. We show that this band is partially occupied with occupancy n(f), and the f-electron fluctuations are reduced compared with the LSD approximation. When n(f) exceeds a critical value of approximately 0.6, it becomes energetically more favourable to localize this state, and the number of valence bands is reduced by one.
|Subjects:||Q Science > QC Physics|
|Divisions:||Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Faculties > Science Technology and Medical Studies > School of Physical Sciences
|Depositing User:||Paul Strange|
|Date Deposited:||14 Sep 2008 08:49|
|Last Modified:||14 Jan 2010 14:17|
|Resource URI:||http://kar.kent.ac.uk/id/eprint/4692 (The current URI for this page, for reference purposes)|
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