Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations

Effect of transition-metal additives on hydrogen desorption kinetics of MgH2

(2013) Anindya Roy et al.   APPLIED PHYSICS LETTERS

DFT+U Calculations and XAS Study: Further Confirmation of the Presence of CoO5 Square-Based Pyramids with IS-Co3+ in Li-Overstoichiometric LiCoO2

(2013) Dany Carlier et al.   Journal of Physical Chemistry C

High temperature defect chemistry in layered lithium transition-metal oxides based on first-principles calculations

(2013) Yukinori Koyama et al.   JOURNAL OF POWER SOURCES

LiH as a Li+ and H− ion provider

(2013) Khang Hoang et al.   SOLID STATE IONICS

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

(2013) Anubhav Jain et al.   APL Materials

Defect Chemistry in Layered LiMO2 (M = Co, Ni, Mn, and Li1/3Mn2/3) by First-Principles Calculations

(2012) Yukinori Koyama et al.   CHEMISTRY OF MATERIALS

First-principles studies of the effects of impurities on the ionic and electronic conduction in LiFePO4

(2012) Khang Hoang et al.   JOURNAL OF POWER SOURCES

Electronic Spin Transition in Nanosize Stoichiometric Lithium Cobalt Oxide

(2012) Danna Qian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hole polaron formation and migration in olivine phosphate materials

(2012) M. D. Johannes et al.   PHYSICAL REVIEW B

Finite-size supercell correction schemes for charged defect calculations

(2012) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Mechanisms for the decomposition and dehydrogenation of Li amide/imide

(2012) Khang Hoang et al.   PHYSICAL REVIEW B

Role of self-trapping in luminescence andp-type conductivity of wide-band-gap oxides

(2012) J. B. Varley et al.   PHYSICAL REVIEW B

Tailoring Native Defects in LiFePO4: Insights from First-Principles Calculations

(2011) Khang Hoang et al.   CHEMISTRY OF MATERIALS

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

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

What can we learn about battery materials from their magnetic properties?

(2011) Natasha A. Chernova et al.   JOURNAL OF MATERIALS CHEMISTRY

Understanding the p-type defect chemistry of CuCrO2

(2011) David O. Scanlon et al.   JOURNAL OF MATERIALS CHEMISTRY

Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4

(2011) Arpun R. Nagaraja et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Band gap anomalies of the ZnM2IIIO4 (MIII = Co, Rh, Ir) spinels

(2011) David O. Scanlon 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

Electrostatic interactions between charged defects in supercells

(2010) Christoph Freysoldt et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Electronic structure ofLiCoO2thin films: A combined photoemission spectroscopy and density functional theory study

(2010) David Ensling 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

Changes in the crystal and electronic structure of LiCoO2 and LiNiO2 upon Li intercalation and de-intercalation

(2009) Sonja Laubach et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles study of the formation and migration of native defects inNaAlH4

(2009) Gareth B. Wilson-Short et al.   PHYSICAL REVIEW B

Hydrogen-related defects and the role of metal additives in the kinetics of complex hydrides: A first-principles study

(2009) Khang Hoang et al.   PHYSICAL REVIEW B

Cu2ZnSnS4as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study

(2009) Joachim Paier et al.   PHYSICAL REVIEW B

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Magnetism and structure ofLixCoO2and comparison toNaxCoO2

(2008) J. T. Hertz et al.   PHYSICAL REVIEW B