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

Pierre A Deymier, Ki Dong Oh

Research output: Contribution to journalArticle

1 Citation (Scopus)

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

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Crystal atomic structure
atomic structure
Kinetic energy
Electronic structure
Potassium
Molecular dynamics
potassium
molecular dynamics
electronic structure
Electron correlations
Hubbard model
Cesium
Electron gas
Supercritical fluids
Fluids
fluids
Alkalies
liquid potassium
kinetic energy
Metals

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

Cite this

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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.",
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N2 - 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.

AB - 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.

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