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First principles method for the calculation of zero-field splitting tensors in periodic systems

Lookup NU author(s): Dr Mark RaysonORCiD, Professor Patrick Briddon

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Abstract

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.

Publication metadata

Author(s): Rayson MJ, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2008

Volume: 77

Issue: 3

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society

URL: http://dx.doi.org/10.1103/PhysRevB.77.035119

DOI: 10.1103/PhysRevB.77.035119

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