Cohesive properties of CaF2 and UO2 in the atomic sphere approximation

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

doi:10.1088/0022-3719/13/32/004

Cohesive properties of CaF₂ and UO₂ in the atomic sphere approximation

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

^*Corresponding author for this work

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Abstract

The zero-temperature equations of state of UO₂ and CaF ₂ have been computed from semi-relativistic LMTO calculations. The calculated lattice parameters are 1/2% above and 5% below the experimentally determined equilibria for UO₂ and CaF₂ respectively. The computed bulk moduli are 3.0*10¹² and 0.71*10 ¹² dyn cm^-2 and the band gap of UO₂ is found to be 5.35 eV.

Original language	English
Article number	004
Journal	Journal of Physics C: Solid State Physics
Volume	13
Issue number	32
DOIs	https://doi.org/10.1088/0022-3719/13/32/004
Publication status	Published - 1 Dec 1980
Externally published	Yes

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P_J_Kelly_1980_J._Phys._C__Solid_State_Phys._13_004Final published version, 491 KB

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title = "Cohesive properties of CaF2 and UO2 in the atomic sphere approximation",

abstract = "The zero-temperature equations of state of UO2 and CaF 2 have been computed from semi-relativistic LMTO calculations. The calculated lattice parameters are 1/2% above and 5% below the experimentally determined equilibria for UO2 and CaF2 respectively. The computed bulk moduli are 3.0*1012 and 0.71*10 12 dyn cm-2 and the band gap of UO2 is found to be 5.35 eV.",

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AU - Brooks, M. S.S.

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N2 - The zero-temperature equations of state of UO2 and CaF 2 have been computed from semi-relativistic LMTO calculations. The calculated lattice parameters are 1/2% above and 5% below the experimentally determined equilibria for UO2 and CaF2 respectively. The computed bulk moduli are 3.0*1012 and 0.71*10 12 dyn cm-2 and the band gap of UO2 is found to be 5.35 eV.

AB - The zero-temperature equations of state of UO2 and CaF 2 have been computed from semi-relativistic LMTO calculations. The calculated lattice parameters are 1/2% above and 5% below the experimentally determined equilibria for UO2 and CaF2 respectively. The computed bulk moduli are 3.0*1012 and 0.71*10 12 dyn cm-2 and the band gap of UO2 is found to be 5.35 eV.

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Cohesive properties of CaF₂ and UO₂ in the atomic sphere approximation

Abstract

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