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A relativistic spin-polarised multiple-scatteringtheory, with applications to the calculation of the electronic structure of condensed matter

Strange, Paul, Ebert, H., Staunton, Julie, Gyorffy, Balazs L. (1989) A relativistic spin-polarised multiple-scatteringtheory, with applications to the calculation of the electronic structure of condensed matter. Journal of Physics: Condensed Matter, 1 (18). pp. 2959-2975. ISSN 0953-8984. (doi:10.1088/0953-8984/1/18/002) (Access to this publication is currently restricted. You may be able to access a copy if URLs are provided)

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Abstract

A fully relativistic spin-polarised multiple-scattering theory is described for solving the fundamental Kohn--Sham equations of the relativistic spin-density functional theory. Particular attention is paid to calculating the Green functions for the Dirac-like equations occurring in the theory. Practical ways of evaluating the appropriate formulae are discussed and illustrated by explicit calculations of energy bands, density of states, and spin con- tribution to the magnetic moment in ferromagnetic iron. The difference between this fully relativistic theory and previous treatments of relativistic effects in magnetic materials is emphasised. Several physical applications of the method are suggested.

Item Type: Article
DOI/Identification number: 10.1088/0953-8984/1/18/002
Uncontrolled keywords: Physics of Quantum Materials
Subjects: Q Science > QC Physics > QC176 Solid state physics
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Paul Strange
Date Deposited: 23 Jul 2015 13:40 UTC
Last Modified: 17 Jul 2019 10:54 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/49680 (The current URI for this page, for reference purposes)
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