Effect of temperature on the formation of electronic bound states in an expanded bcc hydrogenoid crystal: A restricted path-integral molecular dynamics simulation

Ki Dong Oh, Pierre A Deymier

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1 Citation (Scopus)

Abstract

We have used the restricted path-integral molecular dynamics method to study the correlated electronic structure of a half-filled expanded three-dimensional hydrogenoid body-centered cubic lattice at finite temperatures. Starting from a paramagnetic metallic state with electron gas character, we find that bound electrons form upon expansion of the lattice. The bound electrons are spatially localized with their center for the motion of gyration located on ionic positions. The region of coexistence of bound and unbound states in the temperature-density plane is reminiscent of that associated with a first-order transition. At constant temperature, the number of bound electrons increases monotonously with decreasing density. The width of the region of coexistence narrows with increasing temperature.

Original languageEnglish (US)
Article number155101
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume69
Issue number15
DOIs
StatePublished - Apr 2004

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Molecular dynamics
molecular dynamics
Crystals
Computer simulation
electronics
crystals
Electrons
simulation
three dimensional bodies
body centered cubic lattices
Temperature
Electron gas
electrons
temperature
gyration
Electronic structure
electron gas
electronic structure
expansion

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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AB - We have used the restricted path-integral molecular dynamics method to study the correlated electronic structure of a half-filled expanded three-dimensional hydrogenoid body-centered cubic lattice at finite temperatures. Starting from a paramagnetic metallic state with electron gas character, we find that bound electrons form upon expansion of the lattice. The bound electrons are spatially localized with their center for the motion of gyration located on ionic positions. The region of coexistence of bound and unbound states in the temperature-density plane is reminiscent of that associated with a first-order transition. At constant temperature, the number of bound electrons increases monotonously with decreasing density. The width of the region of coexistence narrows with increasing temperature.

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