A single-parameter trial wave function for the mixed valence ground state

Research output: Contribution to journalArticle

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Abstract

The mixed valence trial ground state suggested by Stevens and Brandow is reconsidered in the case of two electrons per atom. The wellknown difficulties due to nonorthogonality are resolved by expanding the trial state in an orthonormal basis. The expansion coefficients are determinants composed of Bloch phase factors, as in the Gutzwiller method. Studying first the limiting case of the Kaplan-Mahanti strongly localized ground state in the Brandow formalism, we derive rules for a simplified handling of the determinants; this opens the way to the more complicated weakly localized ground state. This is handled by expressing the N variational parameters of the Brandow formalism through a single one, the "hybridization temperature" τ. The ground state energy is a well-behaved function of the hybridization matrix element V. The valence and the shift of the Fermi level are calculated to lowest order in V. The band occupation numbers follow a Fermi distribution at "temperature" τ∼V. We argue that the ground state is insulating, with the d-electrons localized into large Wannier-type orbitals centered on the respective f-holes, as envisaged by Stevens.

Original languageEnglish
Pages (from-to)301-313
Number of pages13
JournalZeitschrift für Physik B Condensed Matter
Volume47
Issue number4
DOIs
Publication statusPublished - 1982

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Wave functions
Ground state
wave functions
valence
ground state
determinants
formalism
Electrons
Fermi level
occupation
electrons
orbitals
Atoms
Temperature
expansion
temperature
shift
coefficients
matrices
atoms

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

A single-parameter trial wave function for the mixed valence ground state. / Fazekas, P.

In: Zeitschrift für Physik B Condensed Matter, Vol. 47, No. 4, 1982, p. 301-313.

Research output: Contribution to journalArticle

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