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Volumn 124, Issue 23, 2006, Pages

Influence of electronic correlations on the ground-state properties of cerium dioxide

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION DETECTORS; ELASTIC MODULI; GROUND STATE; LATTICE CONSTANTS; MATHEMATICAL TECHNIQUES; NORMAL DISTRIBUTION; TIME VARYING SYSTEMS;

EID: 33745302988     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2206187     Document Type: Article
Times cited : (33)

References (59)
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    • The experimental value of the cohesive energy (Ecohexp) can be derived by appropriate Born-Haber thermodynamical cycle analysis: Ecohexp =Δ Hf -Δ Hs -D, where Δ Hf is the heat of formation of solid Ce O2 at 298 K (-1089.4 kJmol [CRC Handbook of Chemistry and Physics, 68th ed., edited by, R. C. Weast, M. J. Astle, and, W. H. Beyer, (CRC, Boca Raton, FL, 1987)]); Δ Hs stands for the heat of sublimation of the metal at 298 K (111.6 kcalmol [C. E. Habermann and A. H. Daane, J. Chem. Phys. 41, 2818 (1964)]); and D=493.5 kJmol [Handbook of Spectroscopy, edited by, J. W. Robinson, (CRC, Cleveland, 1974), Vol. 1] is the dissociation energy of the oxygen molecule.
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    • Experimental lattice constant can be extrapolated to low temperatures in accordance to the formula Δa a0 =αΔT, where Δa a0 is the fractional change in lattice constant, α is an expansion coefficient [αCe O2 =7.45× 10-6 K-1 (www.jubochina.com/ceo2.html)]; and ΔT is the change in temperature.


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