On the cohesive energy and charge density of uranium dioxide

M. S.S. Brooks, P. J. Kelly

Research output: Contribution to journalArticleAcademicpeer-review

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Abstract

Self-consistent band structure calculations have been used to calculate the cohesive energy of UO2. The computed cohesive energy was 1.641 Ry/formula unit compared with an experimental value of 1.614 Ry/formula unit. The self consistent charge density has been compared with free atom charge densities to illustrate the formation of bonding charge between the atoms.

Original languageEnglish
Pages (from-to)689-692
Number of pages4
JournalSolid state communications
Volume45
Issue number8
DOIs
Publication statusPublished - 1 Jan 1983
Externally publishedYes

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Uranium dioxide
Charge density
dioxides
uranium
flux density
Atoms
Band structure
atoms
energy
uranium dioxide

Cite this

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abstract = "Self-consistent band structure calculations have been used to calculate the cohesive energy of UO2. The computed cohesive energy was 1.641 Ry/formula unit compared with an experimental value of 1.614 Ry/formula unit. The self consistent charge density has been compared with free atom charge densities to illustrate the formation of bonding charge between the atoms.",
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On the cohesive energy and charge density of uranium dioxide. / Brooks, M. S.S.; Kelly, P. J.

In: Solid state communications, Vol. 45, No. 8, 01.01.1983, p. 689-692.

Research output: Contribution to journalArticleAcademicpeer-review

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AB - Self-consistent band structure calculations have been used to calculate the cohesive energy of UO2. The computed cohesive energy was 1.641 Ry/formula unit compared with an experimental value of 1.614 Ry/formula unit. The self consistent charge density has been compared with free atom charge densities to illustrate the formation of bonding charge between the atoms.

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