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

Rayson, MJ and Briddon, PR (2008) First principles method for the calculation of zero-field splitting tensors in periodic systems Physical Review B - Condensed Matter and Materials Physics, 77 (3).

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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.

Item Type: Article
Authors :
NameEmailORCID
Rayson, MJm.j.rayson@surrey.ac.ukUNSPECIFIED
Briddon, PRUNSPECIFIEDUNSPECIFIED
Date : 16 January 2008
Identification Number : 10.1103/PhysRevB.77.035119
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 13:04
Last Modified : 17 May 2017 13:04
URI: http://epubs.surrey.ac.uk/id/eprint/837791

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