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

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

Research output: Contribution to journalArticle

3 Citations (Scopus)

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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norms
pseudopotentials
Electrons
energy
electron energy
excitation

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

FIRST-PRINCIPLES CALCULATION OF THE NORM-CONSERVING NON-LOCAL SINGULAR ATOMIC PSEUDOPOTENTIALS. / Chulkov, E. V.; Sklyadneva, I. Yu; Panin, V. E.

In: Physica Status Solidi (B) Basic Research, Vol. 121, No. 1, 01.1984, p. 265-274.

Research output: Contribution to journalArticle

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