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Generation of Basis Vectors for Magnetic Structures and Displacement Modes

Davies, ZL; Wills, AS; (2016) Generation of Basis Vectors for Magnetic Structures and Displacement Modes. Advances in Condensed Matter Physics , 2016 , Article 3960145. 10.1155/2016/3960145. Green open access

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Abstract

Increasing attention is being focused on the use of symmetry-adapted functions to describe magnetic structures, structural distortions, and incommensurate crystallography.Though the calculation of such functions is well developed, significant difficulties can arise such as the generation of too many or too few basis functions to minimally span the linear vector space. We present an elegant solution to these difficulties using the concept of basis sets and discuss previous work in this area using this concept. Further, we highlight the significance of unitary irreducible representations in this method and provide the first validation that the irreducible representations of the crystallographic space groups tabulated by Kovalev are unitary.

Type: Article
Title: Generation of Basis Vectors for Magnetic Structures and Displacement Modes
Open access status: An open access version is available from UCL Discovery
DOI: 10.1155/2016/3960145
Publisher version: http://doi.org/10.1155/2016/3960145
Language: English
Additional information: Copyright © 2016 Z. L. Davies and A. S. Wills. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1520644
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