Modelling oxygen defects in orthorhombic LaMnO3 and its low index surfaces

Modelling the electronic structure of orthorhombic LaMnO3

(2017) Ailbhe L. Gavin et al.   SOLID STATE IONICS

Electrochemical Characterization and Quantified Surface Termination Obtained by Low Energy Ion Scattering and X-ray Photoelectron Spectroscopy of Orthorhombic and Rhombohedral LaMnO3 Powders

(2015) Emmanouil Symianakis et al.   Journal of Physical Chemistry C

Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds

(2013) J. Buckeridge et al.   COMPUTER PHYSICS COMMUNICATIONS

The stability of LaMnO3 surfaces: a hybrid exchange density functional theory study of an alkaline fuel cell catalyst

(2013) E. A. Ahmad et al.   Journal of Materials Chemistry A

Materials development for intermediate-temperature solid oxide electrochemical devices

(2012) Ainara Aguadero et al.   JOURNAL OF MATERIALS SCIENCE

Oxygen adsorption on the Ag/La1−xSrxMnO3(001) catalysts surfaces: A first-principles study

(2012) Yongjun Zhou et al.   JOURNAL OF POWER SOURCES

Screened hybrid functional applied to 3d0→3d8transition-metal perovskites LaMO3(M = Sc–Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties

(2012) Jiangang He et al.   PHYSICAL REVIEW B

Structural transitions and transport-half-metallic ferromagnetism in LaMnO3at elevated pressure

(2012) Jiangang He et al.   PHYSICAL REVIEW B

Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials

(2011) Michele Pavone et al.   Energy & Environmental Science

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Tin Monoxide: Structural Prediction from First Principles Calculations with van der Waals Corrections

(2011) Jeremy P. Allen 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

Thermodynamic stability of LaMnO3and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst

(2011) E. A. Ahmad et al.   PHYSICAL REVIEW B

Effect of HubbardUon the construction of low-energy Hamiltonians for LaMnO3via maximally localized Wannier functions

(2011) Roman Kováčik et al.   PHYSICAL REVIEW B

Pathways for Oxygen Incorporation in Mixed Conducting Perovskites: A DFT-Based Mechanistic Analysis for (La, Sr)MnO3−δ

(2010) Yuri A. Mastrikov et al.   Journal of Physical Chemistry C

Two-component heat diffusion observed inLaMnO3andLa0.7Ca0.3MnO3

(2010) J. Bielecki et al.   PHYSICAL REVIEW B

Low-energy Mott-Hubbard excitations inLaMnO3probed by optical ellipsometry

(2010) N. N. Kovaleva et al.   PHYSICAL REVIEW B

Jahn-Teller distortion and magnetic structure inLaMnO3: A first-principles theoretical study with full structure optimizations

(2010) T. Hashimoto et al.   PHYSICAL REVIEW B

Prediction of O2 Dissociation Kinetics on LaMnO3-Based Cathode Materials for Solid Oxide Fuel Cells

(2009) YongMan Choi et al.   Journal of Physical Chemistry C

Polaronic trapping of electrons and holes by native defects in anataseTiO2

(2009) Benjamin J. Morgan et al.   PHYSICAL REVIEW B

Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics

(2008) Eugene A. Kotomin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic structure and thermodynamic stability ofLaMnO3andLa1−xSrxMnO3(001) surfaces:Ab initiocalculations

(2008) Sergei Piskunov et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO3 surfaces

(2008) Yu.A. Mastrikov et al.   SURFACE SCIENCE