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Self-interaction-corrected relativistic theory of magnetic scattering of x rays: Application to praseodymium

Arola, E., Horne, M., Strange, Paul, Winter, Herman, Szotek, Zdzislawa, Temmerman, Walter (2004) Self-interaction-corrected relativistic theory of magnetic scattering of x rays: Application to praseodymium. Physical Review B: Condensed Matter and Materials Physics, 70 (23). pp. 235127-1. ISSN 0163-1829. (doi:10.1103/PhysRevB.70.235127) (KAR id:31280)

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http://dx.doi.org/10.1103/PhysRevB.70.235127

Abstract

A first-principles theory of resonant magnetic scattering of x rays is presented. The scattering amplitudes are

calculated using a standard time-dependent perturbation theory to second order in the electron-photon interaction

vertex. In order to calculate the cross section reliably an accurate description of the electronic states in the

material under investigation is required and this is provided by the density functional theory employing the

local spin density approximation combined with the self-interaction corrections. The magnetic x-ray resonant

scattering theory has been implemented in the framework of the relativistic spin-polarized linear muffin tin

orbital with atomic sphere approximation band structure calculation method. The theory is illustrated with an

application to ferromagnetic praseodymium. It is shown that the theory quantitatively reproduces the dependence

on the spin and orbital magnetic moments originally predicted qualitatively [Blume, J. Appl. Phys. 57,

3615 (1985)] and yields results that can be compared directly with experiment.

Item Type: Article
DOI/Identification number: 10.1103/PhysRevB.70.235127
Uncontrolled keywords: Physics of Quantum Materials
Subjects: Q Science > QC Physics
Divisions: Divisions > Division of Natural Sciences > School of Physical Sciences
Depositing User: Paul Strange
Date Deposited: 05 Oct 2012 08:12 UTC
Last Modified: 27 Jul 2021 10:16 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/31280 (The current URI for this page, for reference purposes)
Strange, Paul: https://orcid.org/0000-0001-5818-8032
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