THE ELECTRON-DISTRIBUTION IN DIAMOND - A COMPARISON BETWEEN EXPERIMENT AND THEORY

Research output: Contribution to journalArticle

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Abstract

Deformation and valence electron densities in diamond are derived via Fourier summation and pseudoatom multipole refinement of the recently reported structure factors derived from X-ray Pendellosung beats [Takama, Tsuchiya, Kobayashi & Sato (1990). Acta Cryst. A46, 514-517]. The results are significantly different from those reported previously and are generally in excellent agreement with theoretical calculations.

Original languageEnglish
Pages (from-to)420-427
Number of pages8
JournalActa Crystallographica Section A
Volume47
DOIs
Publication statusPublished - 1 Jul 1991
Externally publishedYes

Cite this

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title = "THE ELECTRON-DISTRIBUTION IN DIAMOND - A COMPARISON BETWEEN EXPERIMENT AND THEORY",
abstract = "Deformation and valence electron densities in diamond are derived via Fourier summation and pseudoatom multipole refinement of the recently reported structure factors derived from X-ray Pendellosung beats [Takama, Tsuchiya, Kobayashi & Sato (1990). Acta Cryst. A46, 514-517]. The results are significantly different from those reported previously and are generally in excellent agreement with theoretical calculations.",
keywords = "ACCURATE DIFFRACTION DATA, HARTREE-FOCK CALCULATIONS, GROUND-STATE PROPERTIES, POPULATION ANALYSIS, SCATTERING FACTORS, CHARGE-DENSITY, STRUCTURAL-PROPERTIES, SILICON, REFINEMENTS, GERMANIUM",
author = "Mark Spackman",
year = "1991",
month = "7",
day = "1",
doi = "10.1107/S0108767391001447",
language = "English",
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pages = "420--427",
journal = "Acta Crystallographica. Section A: Foundations of Crystallography",
issn = "0108-7673",
publisher = "MUNKSGAARD INT PUBL LTD",

}

THE ELECTRON-DISTRIBUTION IN DIAMOND - A COMPARISON BETWEEN EXPERIMENT AND THEORY. / Spackman, Mark.

In: Acta Crystallographica Section A, Vol. 47, 01.07.1991, p. 420-427.

Research output: Contribution to journalArticle

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T1 - THE ELECTRON-DISTRIBUTION IN DIAMOND - A COMPARISON BETWEEN EXPERIMENT AND THEORY

AU - Spackman, Mark

PY - 1991/7/1

Y1 - 1991/7/1

N2 - Deformation and valence electron densities in diamond are derived via Fourier summation and pseudoatom multipole refinement of the recently reported structure factors derived from X-ray Pendellosung beats [Takama, Tsuchiya, Kobayashi & Sato (1990). Acta Cryst. A46, 514-517]. The results are significantly different from those reported previously and are generally in excellent agreement with theoretical calculations.

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KW - HARTREE-FOCK CALCULATIONS

KW - GROUND-STATE PROPERTIES

KW - POPULATION ANALYSIS

KW - SCATTERING FACTORS

KW - CHARGE-DENSITY

KW - STRUCTURAL-PROPERTIES

KW - SILICON

KW - REFINEMENTS

KW - GERMANIUM

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JO - Acta Crystallographica. Section A: Foundations of Crystallography

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