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The electronic properties of Ar and Xe under pressure
1984 MRS Fall Meeting (1984)
  • Richard Alan Lesar, Los Alamos National Laboratory
A simple model for calculating ground- and excited-state properties of molecular and rare-gas crystals is presented. The electrons are considered to be tightly bound to their molecular or atomic sites and the effects of the crystal potential, calculated with local-density funcationals, are treated as a perturbation of the molecules or atoms. Results for Ar to 500 kbar show that the ground-state atoms compress as the pressure is increased and that there is a gradual increase in excition energies. Preliminary results on ground-state Xe to 1.5 Mbar show that, to about 1 Mbar, the electronic distributions of the Xe atoms compress, but beyond that there is a slight expansion.
Publication Date
November, 1984
This conference proceeding is from MRS Proceeding (1984). Posted with permission.
Citation Information
Richard Alan Lesar. "The electronic properties of Ar and Xe under pressure" 1984 MRS Fall Meeting (1984)
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