Interplay between electronic and atomic structure in expanded fluid potassium: A path-integral molecular dynamics study

P. A. Deymier, Ki Dong Oh

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

The interplay between the electronic and atomic structure is studied for expanded supercritical fluid potassium using the method of path integral molecular dynamics. Upon expansion of liquid potassium, a transition occurs at nearly two times the critical density. As density decreases to that density, the fluid retains the properties of a metal with electron correlation enhancing its kinetic energy relative to the free electron gas. The calculated enhancement in kinetic energy is described adequately by the Hubbard model. As density and atomic coordination decrease, there is evidence for the formation of diamagnetic spin-paired electronic species. The computer simulation results are shown to be in good qualitative agreement with available experimental data for another alkali fluid, namely cesium.

Original languageEnglish (US)
Pages (from-to)364-372
Number of pages9
JournalJournal of Non-Crystalline Solids
Volume274
Issue number1
DOIs
StatePublished - Sep 2000

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry

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