Interatomic Interactions in Solids: An Effective Medium Approach.

Abstract

The description of the total energy of a solid in terms of the effective medium theory has been studied. Using the density functional theory an exact symmetric formula is presented for describing the total energy in terms of embedding energies of individual atoms. Different approximate formulae are derived and compared to the conventional pair potential representation, to the model of Gordon and Kim, and to the semiempirical embedded atom scheme of Daw and Baskes. The theory is applied to estimate the pair potential in rare gases He, Ne, and Ar, and the cohesive properties of Al, metal. A fair agreement with the experimental results is obtained.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Aug 25, 1986
Accession Number
ADA171518

Entities

People

  • M. Manninen

Organizations

  • Cornell Laboratory of Atomic and Solid State Physics

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Charge Density
  • Computer Simulations
  • Density Functional Theory
  • Electron Density
  • Electron Energy
  • Electron Gas
  • Electrons
  • Energy
  • Equations
  • Free Electrons
  • Ground State
  • Kinetic Energy
  • Metals
  • Molecular Dynamics
  • Perturbation Theory
  • Perturbations
  • Physics

Fields of Study

  • Physics

Readers

  • Quantum Chemistry
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.