- Home
- Publications
- Publication Search
- Publication Details
Title
A combined DFT + U and Monte Carlo study on rare earth doped ceria
Authors
Keywords
-
Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 21, Pages 9974
Publisher
Royal Society of Chemistry (RSC)
Online
2014-01-20
DOI
10.1039/c3cp54811b
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Transport Properties in the CeO2–x(111) Surface: From Charge Distribution to Ion-Electron Collaborative Migration
- (2013) José J. Plata et al. Journal of Physical Chemistry C
- Entropies of defect formation in ceria from first principles
- (2013) Steffen Grieshammer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Ab initioanalysis of the defect structure of ceria
- (2013) T. Zacherle et al. PHYSICAL REVIEW B
- Promoted Ceria: A Structural, Catalytic, and Computational Study
- (2013) Ramzi Farra et al. ACS Catalysis
- A blend of first-principles and kinetic lattice Monte Carlo computation to optimize samarium-doped ceria
- (2012) Pratik P. Dholabhai et al. JOURNAL OF MATERIALS SCIENCE
- A concerted migration mechanism of mixed oxide ion and electron conduction in reduced ceria studied by first-principles density functional theory
- (2012) Masanobu Nakayama et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Ab initiothermodynamics of intrinsic oxygen vacancies in ceria
- (2012) Chirranjeevi Balaji Gopal et al. PHYSICAL REVIEW B
- Oxygen ion conductivity of doped ceria: A Kinetic Monte Carlo study
- (2012) B.O.H. Grope et al. SOLID STATE IONICS
- Structural Disorder in Doped Zirconias, Part I: The Zr0.8Sc0.2−xYxO1.9(0.0 ≤x≤ 0.2) System
- (2011) Stefan T. Norberg et al. CHEMISTRY OF MATERIALS
- Structural Disorder in Doped Zirconias, Part II: Vacancy Ordering Effects and the Conductivity Maximum.
- (2011) Dario Marrocchelli et al. CHEMISTRY OF MATERIALS
- Oxygen Vacancy Ordering and the Conductivity Maximum in Y2O3-Doped CeO2
- (2011) Mario Burbano et al. CHEMISTRY OF MATERIALS
- Kinetic Monte Carlo model of defect transport and irradiation effects in La-doped CeO2
- (2011) Aaron Oaks et al. JOURNAL OF NUCLEAR MATERIALS
- On the Atomistic Interactions That Direct Ion Conductivity and Defect Segregation in the Bulk and Surface of Samarium-Doped Ceria: A Genetic Algorithm Study
- (2011) Arif Ismail et al. Journal of Physical Chemistry C
- Analysis of Intrinsic Defects in CeO2 Using a Koopmans-Like GGA+U Approach
- (2011) Patrick R. L. Keating et al. Journal of Physical Chemistry C
- Kinetic lattice Monte Carlo model for oxygen vacancy diffusion in praseodymium doped ceria: Applications to materials design
- (2011) Pratik P. Dholabhai et al. JOURNAL OF SOLID STATE CHEMISTRY
- Defect clustering and local ordering in rare earth co-doped ceria
- (2011) Ding Rong Ou et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A DFT+U study of defect association and oxygen migration in samarium-doped ceria
- (2011) Arif Ismail et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Enhancing ionic conductivity of bulk single-crystal yttria-stabilized zirconia by tailoring dopant distribution
- (2011) Eunseok Lee et al. PHYSICAL REVIEW B
- Oxygen vacancy migration in ceria and Pr-doped ceria: A DFT+U study
- (2010) Pratik P. Dholabhai et al. JOURNAL OF CHEMICAL PHYSICS
- Identifying Doping Strategies To Optimize the Oxide Ion Conductivity in Ceria-Based Materials
- (2010) Christine Frayret et al. Journal of Physical Chemistry C
- Computational insights into the nature of increased ionic conductivity in concentrated samarium-doped ceria: a genetic algorithm study
- (2010) James Hooper et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A density functional study of defect migration in gadolinium doped ceria
- (2010) Pratik P. Dholabhai et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Genetic algorithm based approach to investigate doped metal oxide materials: Application to lanthanide-doped ceria
- (2010) James Hooper et al. PHYSICAL REVIEW B
- New defect-crystal-chemical approach to non-Vegardianity and complex defect structure of fluorite-based MO2–LnO1.5 solid solutions (M4+=Ce, Th; Ln3+=lanthanide) part I: Model description and lattice-parameter data analysis☆
- (2010) Akio Nakamura SOLID STATE IONICS
- High-Resolution 89Y and 45Sc NMR Spectroscopic Study of Short-Range Structural Order in Nanocrystalline Y- and Sc-doped CeO2 and ZrO2
- (2009) Pragati Jain et al. Journal of Physical Chemistry C
- Oxygen vacancy ordering within anion-deficient Ceria
- (2009) S. Hull et al. JOURNAL OF SOLID STATE CHEMISTRY
- First-principles study on defect chemistry and migration of oxide ions in ceria doped with rare-earth cations
- (2009) Masanobu Nakayama et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization onCeO2(111)
- (2009) M. Verónica Ganduglia-Pirovano et al. PHYSICAL REVIEW LETTERS
- Quantification of local oxygen defects around Yttrium ions for yttria-doped ceria–zirconia ternary system
- (2009) Hideki Maekawa et al. SOLID STATE IONICS
- Dopant type dependency of domain development in rare-earth-doped ceria: An explanation by computer simulation of defect clusters
- (2009) Fei Ye et al. SOLID STATE IONICS
- Raman, XRD and microscopic investigations on CeO2–Lu2O3 and CeO2–Sc2O3 systems: A sub-solidus phase evolution study
- (2008) V. Grover et al. JOURNAL OF SOLID STATE CHEMISTRY
- Oxygen-vacancy ordering in lanthanide-doped ceria: Dopant-type dependence and structure model
- (2008) Ding Rong Ou et al. PHYSICAL REVIEW B
- Simulation of ordering in large defect clusters in gadolinium-doped ceria
- (2008) F YE et al. SOLID STATE IONICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search