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Lookup NU author(s): Dr Mark Rayson,
Professor Patrick Briddon
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A formalism for the evaluation of zero-field splitting tensors using Kohn-Sham orbitals obtained from periodic density functional calculations is presented. Details for calculations involving all occupied states and integration over the Brillouin zone are included. Numerically intensive and difficult six-dimensional integration in real space is avoided by calculating all quantities in reciprocal space, leading to a considerably more efficient and stable scheme. © 2008 The American Physical Society.
Author(s): Rayson MJ, Briddon PR
Publication type: Article
Publication status: Published
Journal: Physical Review B
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: American Physical Society
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