Accelerated materials design of Na0.5Bi0.5TiO3 oxygen ionic conductors based on first principles calculations

Dramatic Influence of A-Site Nonstoichiometry on the Electrical Conductivity and Conduction Mechanisms in the Perovskite Oxide Na0.5Bi0.5TiO3

(2015) Ming Li et al.   CHEMISTRY OF MATERIALS

Strain effects on oxygen migration in perovskites

(2015) Tam Mayeshiba et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations

(2014) Yifei Mo et al.   CHEMISTRY OF MATERIALS

A family of oxide ion conductors based on the ferroelectric perovskite Na0.5Bi0.5TiO3

(2013) Ming Li et al.   NATURE MATERIALS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Nano- and Mesoscale Structure of Na$_{1 \over 2}$Bi$_{1 \over 2}$TiO3: A TEM Perspective

(2012) Igor Levin et al.   ADVANCED FUNCTIONAL MATERIALS

Reduced leakage current, enhanced ferroelectric and dielectric properties in (Ce,Fe)-codoped Na0.5Bi0.5TiO3 film

(2012) C. H. Yang et al.   APPLIED PHYSICS LETTERS

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Phase stability, electrochemical stability and ionic conductivity of the Li10±1MP2X12(M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors

(2012) Shyue Ping Ong et al.   Energy & Environmental Science

Preparation and characterization of the bismuth sodium titanate (Na0.5Bi0.5TiO3) ceramic doped with ZnO

(2011) Chuen-Shii Chou et al.   ADVANCED POWDER TECHNOLOGY

First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material

(2011) Yifei Mo et al.   CHEMISTRY OF MATERIALS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

Lowering the Temperature of Solid Oxide Fuel Cells

(2011) E. D. Wachsman et al.   SCIENCE

Molecular dynamics simulations of oxygen diffusion in GdBaCo2O5.5

(2010) J. Hermet et al.   APPLIED PHYSICS LETTERS

Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations

(2010) Shyue Ping Ong et al.   ELECTROCHEMISTRY COMMUNICATIONS

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

Effect of ionic polarizability on oxygen diffusion in δ-Bi2O3 from atomistic simulation

(2010) Dilpuneet S. Aidhy et al.   IONICS

Optical properties of an epitaxial Na0.5Bi0.5TiO3 thin film grown by laser ablation: Experimental approach and density functional theory calculations

(2010) M. Bousquet et al.   JOURNAL OF APPLIED PHYSICS

Oxygen ion diffusion in cation ordered/disordered GdBaCo2O5+δ

(2010) David Parfitt et al.   JOURNAL OF MATERIALS CHEMISTRY

Effect of total dopant concentration and dopant ratio on conductivity of (DyO1.5)x–(WO3)y–(BiO1.5)1−x−y

(2009) Doh Won Jung et al.   ACTA MATERIALIA

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

(2008) Shyue Ping Ong et al.   CHEMISTRY OF MATERIALS

Neutron diffraction study of the perovskite-type lanthanum cobaltite La0.6Sr0.4Co0.8Fe0.2O3−δ at 1260 °C and 394 °C

(2008) M YASHIMA   SOLID STATE IONICS