A simple model of atomic interactions in noble metals based explicitly on electronic structure

A.P. Sutton, Tchavdar Todorov, M.J. Cawkwell, J. Hoekstra

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

A total energy tight-binding model with a basis of just one s state per atom is introduced. It is argued that this simplest of all tight-binding models provides a surprisingly good description of the structural stability and elastic constants of noble metals. By assuming inverse power scaling laws for the hopping integrals and the repulsive pair potential, it is shown that the density matrix in a perfect primitive crystal is independent of volume, and structural energy differences and equations of state are then derived analytically. The model is most likely to be of use when one wishes to consider explicitly and self-consistently the electronic and atomic structures of a generic metallic system, with the minium of computation expense. The relationship to the free-electron jellium model is described. The applicability of the model to other metals is also considered briefly.
Original languageEnglish
Pages (from-to)1833-1848
Number of pages16
JournalPhilosophical Magazine A-physics Of Condensed Matter Structure Defects And Mechanical Properties
Volume81
Issue number7
DOIs
Publication statusPublished - Jul 2001

ASJC Scopus subject areas

  • Materials Science(all)
  • Electronic, Optical and Magnetic Materials
  • Metals and Alloys
  • Physics and Astronomy (miscellaneous)
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'A simple model of atomic interactions in noble metals based explicitly on electronic structure'. Together they form a unique fingerprint.

  • Cite this