Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides

A disordered rock-salt Li-excess cathode material with high capacity and substantial oxygen redox activity: Li 1.25 Nb 0.25 Mn 0.5 O 2

(2015) Rui Wang et al.   ELECTROCHEMISTRY COMMUNICATIONS

High-capacity electrode materials for rechargeable lithium batteries: Li3NbO4-based system with cation-disordered rocksalt structure

(2015) Naoaki Yabuuchi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Designing New Lithium-Excess Cathode Materials from Percolation Theory: Nanohighways in LixNi2–4x/3Sbx/3O2

(2014) Nancy Twu et al.   NANO LETTERS

Origin of voltage decay in high-capacity layered oxide electrodes

(2014) M. Sathiya et al.   NATURE MATERIALS

A New Sealed Lithium-Peroxide Battery with a Co-Doped Li2O Cathode in a Superconcentrated Lithium Bis(fluorosulfonyl)amide Electrolyte

(2014) Shin-ichi Okuoka et al.   Scientific Reports

High Performance Li2Ru1–yMnyO3 (0.2 ≤ y ≤ 0.8) Cathode Materials for Rechargeable Lithium-Ion Batteries: Their Understanding

(2013) M. Sathiya et al.   CHEMISTRY OF MATERIALS

Significant Reduction in NiO Band Gap Upon Formation of LixNi1−xO alloys: Applications To Solar Energy Conversion

(2013) Nima Alidoust et al.   ChemSusChem

Charge transport in lithium peroxide: relevance for rechargeable metal–air batteries

(2013) Maxwell D. Radin et al.   Energy & Environmental Science

Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO

(2013) Roland Gillen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Different oxygen redox participation for bulk and surface: A possible global explanation for the cycling mechanism of Li1.20Mn0.54Co0.13Ni0.13O2

(2013) Hideyuki Koga et al.   JOURNAL OF POWER SOURCES

Reversible anionic redox chemistry in high-capacity layered-oxide electrodes

(2013) M. Sathiya et al.   NATURE MATERIALS

Correlation of lithium ion distribution and X-ray absorption near-edge structure in O3- and O2-lithium cobalt oxides from first-principle calculation

(2012) Toyoki Okumura et al.   JOURNAL OF MATERIALS CHEMISTRY

Oxygen and transition metal involvement in the charge compensation mechanism of LiNi1/3Mn1/3Co1/3O2 cathodes

(2012) Cole F. Petersburg et al.   JOURNAL OF MATERIALS CHEMISTRY

Low hole polaron migration barrier in lithium peroxide

(2012) Shyue Ping Ong et al.   PHYSICAL REVIEW B

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries

(2011) Jin Suntivich et al.   Nature Chemistry

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark

(2011) Peilin Liao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge disproportionation and Jahn-Teller distortion in LiNiO2and NaNiO2: A density functional theory study

(2011) Hungru Chen et al.   PHYSICAL REVIEW B

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles

(2011) J. Suntivich et al.   SCIENCE

Hybrid functional study on structural and electronic properties of oxides

(2010) Sohee Park et al.   CURRENT APPLIED PHYSICS

Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2and Ce2O3

(2010) Jesús Graciani et al.   Journal of Chemical Theory and Computation

In situ X-ray absorption spectroscopic study of Li-rich layered cathode material Li[Ni0.17Li0.2Co0.07Mn0.56]O2

(2010) Atsushi Ito et al.   JOURNAL OF POWER SOURCES

First-principles modeling of localizeddstates with theGW@LDA+Uapproach

(2010) Hong Jiang et al.   PHYSICAL REVIEW B

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

(2010) V. L. Chevrier et al.   PHYSICAL REVIEW B

Can short-range hybrids describe long-range-dependent properties?

(2009) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO

(2009) C. Rödl et al.   PHYSICAL REVIEW B

Electronic structure of defective lithium cobaltites Li x CoO2

(2008) V. R. Galakhov et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Range Separation and Local Hybridization in Density Functional Theory†

(2008) Thomas M. Henderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Iron-Based Layered Superconductor La[O1-xFx]FeAs (x= 0.05−0.12) withTc= 26 K

(2008) Yoichi Kamihara et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY