Association of defects in doped non-stoichiometric ceria from first principles

Chemical Strain and Point Defect Configurations in Reduced Ceria

(2014) Bu Wang et al.   CHEMISTRY OF MATERIALS

A combined DFT + U and Monte Carlo study on rare earth doped ceria

(2014) Steffen Grieshammer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Rechargeable batteries: challenges old and new

(2012) John B. Goodenough   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

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

Charge localization increases chemical expansion in cerium-based oxides

(2012) Dario Marrocchelli et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Influence of charge states on energies of point defects and clusters in uranium dioxide

(2012) Jean-Paul Crocombette   PHYSICAL REVIEW B

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

A DFT+U study of defect association and oxygen migration in samarium-doped ceria

(2011) Arif Ismail et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Method for locating low-energy solutions withinDFT+U

(2010) B. Meredig et al.   PHYSICAL REVIEW B

Surface and bulk oxygen non-stoichiometry and bulk chemical expansion in gadolinium-doped cerium oxide

(2009) S.R. Bishop et al.   ACTA MATERIALIA

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

Defect equilibria and chemical expansion in non-stoichiometric undoped and gadolinium-doped cerium oxide

(2008) S.R. Bishop et al.   ELECTROCHIMICA ACTA

VESTA: a three-dimensional visualization system for electronic and structural analysis

(2008) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY