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Interstitial electronic localization.

Bruno Rousseau1, N W Ashcroft

  • 1Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853-2501, USA. br75@cornell.edu

Physical Review Letters
|September 4, 2008
PubMed
Summary
This summary is machine-generated.

As electron spheres increase in size relative to the Wigner-Seitz radius, valence electrons localize. This leads to decreased bandwidth and interstitial electron density in compressed alkali metals.

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Area of Science:

  • Condensed matter physics
  • Quantum mechanics
  • Materials science

Background:

  • Investigating ground-state properties of noninteracting electrons in a macroscopic volume.
  • Considering a system with a crystalline array of impenetrable spheres.

Purpose of the Study:

  • To analyze the impact of the ratio of sphere radius (rc) to Wigner-Seitz radius (rs) on electron behavior.
  • To model the effects of significant compression on alkali metals.

Main Methods:

  • Simulating a system of N noninteracting electrons with N spheres.
  • Examining two crystal lattices: face-centered cubic (fcc) and body-centered cubic (bcc).
  • Analyzing the system's behavior as a function of the rc/rs ratio.

Main Results:

  • Valence electrons localize in interstitial regions as rc/rs increases.
  • The relative bandwidth (epsilonF/epsilonF0) decreases monotonically for both fcc and bcc lattices.
  • Electronic densities exhibit maxima centered in interstitial regions.

Conclusions:

  • The model accounts for band narrowing observed in compressed alkali metals.
  • The study provides a foundational model for understanding electron localization under compression.
  • Further improvements can be achieved through perturbation methods.