Hydrogen diffusion in the protonic conductor BaCe1−xGdxO3−x2from density functional theory

Thermodynamics of hydration and oxidation in the proton conductor Gd-doped barium cerate from density functional theory calculations

(2012) Jessica Hermet et al.   PHYSICAL REVIEW B

A theoretical study of the influence of dopant concentration on the hydration properties of yttrium-doped barium cerate

(2011) Tania Tauer et al.   SOLID STATE IONICS

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Proton diffusion pathways and rates in Y-doped BaZrO3 solid oxide electrolyte from quantum mechanics

(2009) Boris Merinov et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical and experimental study of the structural, dynamical and dielectric properties of perovskite BaSnO3

(2008) Émile Bévillon et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Path Integral Treatment of Proton Transport Processes inBaZrO3

(2008) Qianfan Zhang et al.   PHYSICAL REVIEW LETTERS

Simulation of proton diffusion in In-doped CaZrO3

(2008) Ante Bilić et al.   SOLID STATE IONICS

Large-scale ab initio calculations based on three levels of parallelization

(2007) François Bottin et al.   COMPUTATIONAL MATERIALS SCIENCE

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

(2007) Marc Torrent et al.   COMPUTATIONAL MATERIALS SCIENCE