Probing ion-ion and electron-ion correlations in liquid metals within the quantum hypernetted chain approximation

J. A. Anta and A. A. Louis
Phys. Rev. B 61, 11400 – Published 1 May 2000
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Abstract

We use the quantum hypernetted chain approximation to calculate the ion-ion and electron-ion correlations for liquid metallic Li, Be, Na, Mg, Al, K, Ca, and Ga. We discuss trends in electron-ion structure factors and radial distribution functions, and also calculate the free-atom and metallic-atom form factors, focusing on how bonding effects affect the interpretation of x-ray scattering experiments, especially measurements of the ion-ion structure factor in the liquid metallic phase.

  • Received 22 July 1999

DOI:https://doi.org/10.1103/PhysRevB.61.11400

©2000 American Physical Society

Authors & Affiliations

J. A. Anta*

  • Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, United Kingdom

A. A. Louis

  • Department of Chemistry, Cambridge University, Lensfield Road, Cambridge CB2 1EW, United Kingdom

  • *Present address: Department of Chemistry, Imperial College of Science, Technology and Medicine, Exhibition Road, London, SW7 2AY, UK.

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Vol. 61, Iss. 17 — 1 May 2000

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