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- aggregation classification "A1".
- aggregation creator person.
- aggregation creator person.
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- aggregation creator person.
- aggregation date "2014".
- aggregation format "application/pdf".
- aggregation hasFormat 5700482.bibtex.
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- aggregation isPartOf urn:issn:2050-7488.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Chemistry".
- aggregation title "Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects".
- aggregation abstract "The modification of CeO2 properties by means of aliovalent doping is investigated within the ab-initio density functional theory framework. Lattice parameters, dopant atomic radii, bulk moduli and thermal expansion coefficients of fluorite type Ce1−xMxO2−y (with M= Mg, V, Co, Cu, Zn, Nb, Ba, La, Sm, Gd, Yb, and Bi) are presented for 0.00 ≤ x ≤ 0.25. The relative stability of the dopants is discussed, and the influence of oxygen vacancies is investigated. It is shown that oxygen vacancies tend to increase the lattice parameter, and strongly decrease the bulk modulus. Defect formation energies are correlated with calculated crystal radii and covalent radii of the dopants, and are shown to present no simple trend. The previously observed inverse relation between the thermal expansion coefficient and the bulk modulus [J. Am. Ceram. Soc. 97(1), 258 (2014)] is shown to persist independent of the inclusion of charge compensating vacancies.".
- aggregation authorList BK1381859.
- aggregation endPage "13737".
- aggregation issue "33".
- aggregation startPage "13723".
- aggregation volume "2".
- aggregation aggregates 5700603.
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- aggregation similarTo c4ta02449d.
- aggregation similarTo LU-5700482.