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First principles calculation of zero-field splitting tensors

Lookup NU author(s): Dr Mark Rayson, Professor Jon Goss, Professor Patrick Briddon


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We present ab initio calculations of the zero-field splitting tensors for the 100-split self-interstitial in diamond (R2) and VH2* and VO* in silicon. It is demonstrated that, especially in silicon, sampling of the Brillouin Zone (BZ) and the inclusion of all valence states in the calculation is vital. © 2003 Published by Elsevier B.V.

Publication metadata

Author(s): Briddon PR; Rayson MJ; Goss JP

Editor(s): Bonde Nielsen K., Nylandsted Larsen A., Weyer G.

Publication type: Conference Proceedings (inc. Abstract)

Publication status: Published

Conference Name: Physica B: Condensed Matter

Year of Conference: 2003

Pages: 673-676

ISSN: 0921-4526

Publisher: Elsevier BV


DOI: 10.1016/j.physb.2003.09.108