Effects of intra-atomic correlations on the equilibrium lattice properties of transition metals

S. V. Beiden; N. E. Zein; G. D. Samolyuk

doi:10.1016/0375-9601(93)90529-9

Effects of intra-atomic correlations on the equilibrium lattice properties of transition metals

S. V. Beiden, N. E. Zein, G. D. Samolyuk

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3 Scopus citations

Abstract

We propose a new form of the density functional that takes into account the intra-atomic correlations of valence d-electrons in 3d-transition metals. A Gutzwiller-type variational many-body wavefunction is used to define the functional. The method is applied to the calculation of the equilibrium volume and bulk modulus in 3d and 4d metals. Our approach explains the observed softening of the bulk modulus in paramagnetic Mn in comparison with other metals.

Original language	English
Pages (from-to)	167-171
Number of pages	5
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	177
Issue number	2
DOIs	https://doi.org/10.1016/0375-9601(93)90529-9
State	Published - Jun 7 1993
Externally published	Yes

Funding

The authors are grateful to V.G. Vaks for a critical reading of the manuscript. We acknowledge helpful discussions with V.1. Anisimov, M.I. Katsnelson and A.V. Trefilov. This work was financially supported by the American Physical Society.

Funders	Funder number
American Physical Society

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10.1016/0375-9601(93)90529-9

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N2 - We propose a new form of the density functional that takes into account the intra-atomic correlations of valence d-electrons in 3d-transition metals. A Gutzwiller-type variational many-body wavefunction is used to define the functional. The method is applied to the calculation of the equilibrium volume and bulk modulus in 3d and 4d metals. Our approach explains the observed softening of the bulk modulus in paramagnetic Mn in comparison with other metals.

AB - We propose a new form of the density functional that takes into account the intra-atomic correlations of valence d-electrons in 3d-transition metals. A Gutzwiller-type variational many-body wavefunction is used to define the functional. The method is applied to the calculation of the equilibrium volume and bulk modulus in 3d and 4d metals. Our approach explains the observed softening of the bulk modulus in paramagnetic Mn in comparison with other metals.

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Effects of intra-atomic correlations on the equilibrium lattice properties of transition metals

Abstract

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