FIRST-PRINCIPLES CALCULATION OF THE NORM-CONSERVING NON-LOCAL SINGULAR ATOMIC PSEUDOPOTENTIALS.

E. V. Chulkov, I. Yu Sklyadneva, V. E. Panin

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Abstract

The first-principles non-local singular atomic pseudopotentials are constructed for seventy-five elements of the Periodic Table. The pseudopotentials are calculated with account of norm-conservating. The energy dependence of the constructed pseudopotentials is studied. They are shown to be energy independent within the energy range which is characteristic of low-energy electron excitations in solids. The values of the classical turning points of pseudopotential are calculated for all the elements considered.

Original languageEnglish
Pages (from-to)265-274
Number of pages10
JournalPhysica Status Solidi (B) Basic Research
Volume121
Issue number1
Publication statusPublished - Jan 1984

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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