Density functional theory for transition metals and transition metal chemistry
CJ Cramer, DG Truhlar - Physical Chemistry Chemical Physics, 2009 - pubs.rsc.org
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
Transition from perovskite to misfit-layered structure materials: a highly oxygen deficient and stable oxygen electrode catalyst
Despite the recent substantial progress in reversible protonic ceramic cells (RPCCs) it
remains essential to further develop oxygen electrode materials that show superior activity …
remains essential to further develop oxygen electrode materials that show superior activity …
Understanding the Highly Electrocatalytic Active Mixed Triple Conducting NaxCa3–xCo4O9–δ Oxygen Electrode Materials
Despite their high electrocatalytic activity for oxygen electrode reactions, the low phase
stability and high thermal expansion of perovskite structured materials have created …
stability and high thermal expansion of perovskite structured materials have created …
Quasiparticle Band Gap of ZnO: High Accuracy from the Conventional Approach
Contrary to previous reports, we show that the conventional GW (the so-called G 0 W 0)
approximation can be used to calculate accurately the experimental band gap (< …
approximation can be used to calculate accurately the experimental band gap (< …
Charge ordering in cobalt oxides: Impact on structure, magnetic and transport properties
B Raveau, MM Seikh - Zeitschrift für anorganische und …, 2015 - Wiley Online Library
This review shows the great impact of charge ordering upon the magnetic and transport
properties of mixed valent Co4+/Co3+ and Co3+/Co2+ cobalt oxides. The relationships …
properties of mixed valent Co4+/Co3+ and Co3+/Co2+ cobalt oxides. The relationships …
First principles study of cobalt (hydr) oxides under electrochemical conditions
Density functional theory (DFT) calculations with on-site Coulomb repulsion are carried out
to study the relative stabilities of crystalline cobalt oxides and hydroxides CoO, Co (OH) 2 …
to study the relative stabilities of crystalline cobalt oxides and hydroxides CoO, Co (OH) 2 …
A DFT+ U study on structural, electronic, vibrational and thermodynamic properties of TiO2 polymorphs and hydrogen titanate: tuning the Hubbard 'U-term'
Structural, electronic, vibrational and thermodynamic properties have been tested when
Hubbard parameter U is implemented in density functional theory calculations for TiO 2 …
Hubbard parameter U is implemented in density functional theory calculations for TiO 2 …
Theory of sodium ordering in
The ordering of Na ions in Na x Co O 2 is investigated systematically by combining detailed
density functional theory (DFT) studies with model calculations. Various ground state …
density functional theory (DFT) studies with model calculations. Various ground state …
VO: Orbital competition, magnetism, and phase stability
The relative phase stability of VO 2 is one of the most fundamental issues concerning the
metal-insulator transition in this material but has been so far largely unexplored theoretically …
metal-insulator transition in this material but has been so far largely unexplored theoretically …
Screened Coulomb interaction of localized electrons in solids from first principles
We report the implementation of a first-principles approach for calculating the screened
Coulomb and exchange energies for localized electrons in solids. Our method is based on …
Coulomb and exchange energies for localized electrons in solids. Our method is based on …