Ab initio theory of valency in ytterbium compounds

Svane, Axel and Temmerman, Walter and Szotek, Zdzislawa and Petit, Leon and Strange, Paul and 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:https://doi.org/10.1103/PhysRevB.62.13394) (Full text available)

PDF - Publisher pdf
Download (118kB) Preview
[img]
Preview
Official URL
http://dx.doi.org/10.1103/PhysRevB.62.13394

Abstract

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
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: 28 Jun 2017 07:09 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/50358 (The current URI for this page, for reference purposes)
  • Depositors only (login required):

Downloads

Downloads per month over past year