Formation of bound states in expanded metal studied via path integral molecular dynamics

P. A. Deymier, Ki Dong Oh

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

The usefulness of the restricted path integral molecular dynamics method for the study of strongly correlated electrons is demonstrated by studying the formation of bound electronic states in a half-filled expanded three-dimensional hydrogenoid body-centred cubic lattice at finite temperature. Starting from a metallic state with one-component plasma character, we find that bound electrons form upon expansion of the lattice. The bound electrons are spatially localized with their centre for the motion of gyration located at ionic positions. The number of bound electrons increases monotonically with decreasing density.

Original languageEnglish (US)
Pages (from-to)197-204
Number of pages8
JournalModelling and Simulation in Materials Science and Engineering
Volume12
Issue number2
DOIs
StatePublished - Mar 1 2004

ASJC Scopus subject areas

  • Modeling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications

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