Concepedia

Aliovalent doping of CeO<sub>2</sub>: DFT study of oxidation state and vacancy effects

Danny E. P. Vanpoucke, Patrick Bultinck, Stefaan Cottenier, Véronique Van Speybroeck, Isabel Van Driessche

Journal of Materials Chemistry A · 2014 · 128 citations · 113 references

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Concepts

Abstract

Doping of ceria allows one to tune the mechanical and chemical properties of ceria at will, though the induced vacancies often contribute to the leading term of these modifications.

References

113

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

, , +16

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

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Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

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From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

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Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

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