Valence-electron contributions to the electric-field gradient and the crystal field at rare-earth sites in intermetallic compounds

R. Coehoorn; K.H.J. Buschow

doi:10.1063/1.347958

Valence-electron contributions to the electric-field gradient and the crystal field at rare-earth sites in intermetallic compounds

R. Coehoorn, K.H.J. Buschow

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77 Citations (Scopus)

Abstract

From first-principles band-structure calculations, the electric-field gradient V_zz at Gd nuclei in Gd₂Fe₁₄B, Gd ₂Co₁₄B, Gd₂Fe₁₇, Gd ₂Co₁₇, GdCo₅, GdNi₅, GdFe ₃, and elemental Gd has been calculated. The crystal-field parameter A⁰ ₂ has been calculated for Gd₂Fe ₁₄B. A⁰ ₂ and V_zz are mainly determined by the asphericity of the charge density of the 5d and 6p valence shells of the Gd atoms. We discuss the validity of a frequently used proportionality relation between A⁰ ₂ and V_zz.

Original language	English
Pages (from-to)	5590-5592
Number of pages	3
Journal	Journal of Applied Physics
Volume	69
Issue number	8
DOIs	https://doi.org/10.1063/1.347958
Publication status	Published - 1 Dec 1991
Externally published	Yes

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title = "Valence-electron contributions to the electric-field gradient and the crystal field at rare-earth sites in intermetallic compounds",

abstract = "From first-principles band-structure calculations, the electric-field gradient Vzz at Gd nuclei in Gd2Fe14B, Gd 2Co14B, Gd2Fe17, Gd 2Co17, GdCo5, GdNi5, GdFe 3, and elemental Gd has been calculated. The crystal-field parameter A0 2 has been calculated for Gd2Fe 14B. A0 2 and Vzz are mainly determined by the asphericity of the charge density of the 5d and 6p valence shells of the Gd atoms. We discuss the validity of a frequently used proportionality relation between A0 2 and Vzz.",

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AU - Coehoorn, R.

AU - Buschow, K.H.J.

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Y1 - 1991/12/1

N2 - From first-principles band-structure calculations, the electric-field gradient Vzz at Gd nuclei in Gd2Fe14B, Gd 2Co14B, Gd2Fe17, Gd 2Co17, GdCo5, GdNi5, GdFe 3, and elemental Gd has been calculated. The crystal-field parameter A0 2 has been calculated for Gd2Fe 14B. A0 2 and Vzz are mainly determined by the asphericity of the charge density of the 5d and 6p valence shells of the Gd atoms. We discuss the validity of a frequently used proportionality relation between A0 2 and Vzz.

AB - From first-principles band-structure calculations, the electric-field gradient Vzz at Gd nuclei in Gd2Fe14B, Gd 2Co14B, Gd2Fe17, Gd 2Co17, GdCo5, GdNi5, GdFe 3, and elemental Gd has been calculated. The crystal-field parameter A0 2 has been calculated for Gd2Fe 14B. A0 2 and Vzz are mainly determined by the asphericity of the charge density of the 5d and 6p valence shells of the Gd atoms. We discuss the validity of a frequently used proportionality relation between A0 2 and Vzz.

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Valence-electron contributions to the electric-field gradient and the crystal field at rare-earth sites in intermetallic compounds

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