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Ab initio theory of valency in ytterbium compounds

Svane, Axel, Temmerman, Walter, Szotek, Zdzislawa, Petit, Leon, Strange, Paul, Winter, Herman (2000) Ab initio theory of valency in ytterbium compounds. Physical Review B: Condensed Matter and Materials Physics, 62 (20). pp. 13394-13399. ISSN 0163-1829. (doi:10.1103/PhysRevB.62.13394) (KAR id:50358)

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The electronic structure of 26 Yb compounds is calculated with the ab initio self-interaction-corrected local-spin-density approximation. In this approach f electrons can be described as either localized or delocalized. Hence a divalent Yb ion is represented with a completely localized f14 shell, while a trivalent Yb ion is represented with a localized f13 shell with the remaining 14th f electron giving rise to a very narrow f resonance, which straddles the Fermi energy. The systems studied comprise the Yb monopnictides and monochalcogenides as well as a series of intermetallic compounds. Experimental equilibrium volumes are well reproduced. The results provide quantitative support to the experimental classification of Yb compounds in terms of effective valencies.

Item Type: Article
DOI/Identification number: 10.1103/PhysRevB.62.13394
Uncontrolled keywords: Physics of Quantum Materials
Subjects: Q Science > QC Physics > QC173.45 Condensed Matter
Q Science > QC Physics > QC176 Solid state physics
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Paul Strange
Date Deposited: 02 Sep 2015 11:23 UTC
Last Modified: 25 Jan 2020 04:07 UTC
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