On the cohesive energy and charge density of uranium dioxide

M. S.S. Brooks; P. J. Kelly

doi:10.1016/0038-1098(83)90234-X

On the cohesive energy and charge density of uranium dioxide

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-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 language	English
Pages (from-to)	689-692
Number of pages	4
Journal	Solid state communications
Volume	45
Issue number	8
DOIs	https://doi.org/10.1016/0038-1098(83)90234-X
Publication status	Published - 1 Jan 1983
Externally published	Yes

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title = "On the cohesive energy and charge density of uranium dioxide",

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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AU - Kelly, P. J.

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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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U2 - 10.1016/0038-1098(83)90234-X

DO - 10.1016/0038-1098(83)90234-X

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JO - Solid state communications

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IS - 8

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On the cohesive energy and charge density of uranium dioxide

Abstract

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