Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 17, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3123527
Keywords
calcium compounds; cerium compounds; colour centres; density functional theory; electronic density of states; vacancies (crystal)
Funding
- Deutsche Forschungsgemeinschaft
- Stiftung Stipendien-Fonds des Verbandes der Chemischen Industrie
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A periodic electrostatic embedding scheme is presented that uses the periodic fast multipole method. The convergence of properties with increasing cluster size is examined for cluster models of calcium fluoride. Properties investigated are the electron density, the density of states, the electronic excitation of color centers, and energies of defect formation. The embedded cluster method is applied to CeO2 and oxygen vacancies in bulk CeO2 as well as on its (111) surface. Employing the PBE0 functional, vacancy formation energies of 3.0 and 3.3 eV have been obtained for the bulk and the (111) surface, respectively. Formation of subsurface defects requires 3.33 eV (singlet open shell). The localization of the electrons left behind on defect formation in Ce 4f states is discussed. Occupied Ce 4f states are well localized on nearest Ce atoms for surface and subsurface vacancies. Localization apart from the vacancy was obtained for bulk. The total CPU time spent on the embedding part did not exceed 30 s on a single CPU even if 8000 basis functions of the cluster are involved.
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