Finite-temperature calculations of the Compton profile of Be, Li, and Si

E. Klevak, F. D. Vila, J. J. Kas, J. J. Rehr, and G. T. Seidler
Phys. Rev. B 94, 214201 – Published 2 December 2016

Abstract

High resolution inelastic x-ray scattering experiments are widely used to study the electronic and chemical properties of materials under a range of conditions, from ambient temperature to the warm dense matter regime. We use the real-space multiple scattering (RSMS) Green's function formalism coupled with density functional theory molecular dynamics (DFT-MD) to study thermal effects on the Compton profile (CP) of disordered systems. The RSMS method is advantageous for calculations of highly disordered, aperiodic systems because it places no restriction on symmetry. As a test, we apply our approach to thermally disordered Be, Li, and Si in both liquid and solid phases. We find good agreement with experimental and other theoretical results, showing that the real-space multiple scattering approach coupled with DFT-MD is an efficient and reliable method for calculating the CP of disordered systems at finite temperatures.

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  • Received 3 August 2016

DOI:https://doi.org/10.1103/PhysRevB.94.214201

©2016 American Physical Society

Physics Subject Headings (PhySH)

  1. Research Areas
  1. Physical Systems
Condensed Matter, Materials & Applied Physics

Authors & Affiliations

E. Klevak, F. D. Vila, J. J. Kas, J. J. Rehr, and G. T. Seidler

  • Department of Physics, University of Washington, Seattle, Washington 98195, USA

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Issue

Vol. 94, Iss. 21 — 1 December 2016

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