Study of the thermodynamic properties of CeO{sub 2} from ab initio calculations: The effect of phonon-phonon interaction

The thermodynamic properties of CeO{sub 2} have been reevaluated by a simple but accurate scheme. All our calculations are based on the self-consistent ab initio lattice dynamical (SCAILD) method that goes beyond the quasiharmonic approximation. Through this method, the effects of phonon-phonon inte...

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Bibliographic Details
Published in:The Journal of chemical physics 2015-01, Vol.142 (1)
Main Authors: Niu, Zhen-Wei, College of Physical Science and Technology, Sichuan University, Chengdu 610065, Zeng, Zhao-Yi, Hu, Cui-E, Cai, Ling-Cang, Chen, Xiang-Rong
Format: Article
Language:English
Subjects:
APPROXIMATIONS
CERIUM OXIDES
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
COMPARATIVE EVALUATIONS
CORRECTIONS
DISPERSION RELATIONS
PHONONS
TEMPERATURE DEPENDENCE
THERMODYNAMIC PROPERTIES
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Summary:The thermodynamic properties of CeO{sub 2} have been reevaluated by a simple but accurate scheme. All our calculations are based on the self-consistent ab initio lattice dynamical (SCAILD) method that goes beyond the quasiharmonic approximation. Through this method, the effects of phonon-phonon interactions are included. The obtained thermodynamic properties and phonon dispersion relations are in good agreement with experimental data when considering the correction of phonon-phonon interaction. We find that the correction of phonon-phonon interaction is equally important and should not be neglected. At last, by comparing with quasiharmonic approximation, the present scheme based on SCAILD method is probably more suitable for high temperature systems.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4905121