Optical absorption induced by small polaron formation in transition metal oxides: The case of Co3O4

Finite temperature optoelectronic properties of BAs from first principles

(2019) Ivona Bravić et al.   Physical Review Materials

Theoretical study of structural, electronic and magnetic properties of the spinel Co3O4 under the pressure from 0 to 30 GPa

(2019) O.M. Sousa et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

First-principles supercell calculations of small polarons with proper account for long-range polarization effects

(2018) Sebastian Kokott et al.   NEW JOURNAL OF PHYSICS

Phosphorus-Doped Co3O4 Nanowire Array: A Highly Efficient Bifunctional Electrocatalyst for Overall Water Splitting

(2018) Zhichao Wang et al.   ACS Catalysis

The role of point defects in enhancing the conductivity of BiVO4

(2018) Hosung Seo et al.   CHEMISTRY OF MATERIALS

Ultrafast Electron Trapping and Defect-Mediated Recombination in NiO Probed by Femtosecond Extreme Ultraviolet Reflection–Absorption Spectroscopy

(2018) Somnath Biswas et al.   Journal of Physical Chemistry Letters

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of β-Cu2V2O7

(2018) Julia Wiktor et al.   Journal of Physical Chemistry Letters

Toward a predictive theory of correlated materials

(2018) Paul R. C. Kent et al.   SCIENCE

Combining Landau-Zener Theory and Kinetic Monte Carlo Sampling for Small Polaron Mobility of Doped BiVO4 from First-principles

(2018) Feng Wu et al.   Journal of Materials Chemistry A

Unconventional Relation between Charge Transport and Photocurrent via Boosting Small Polaron Hopping for Photoelectrochemical Water Splitting

(2018) Wenrui Zhang et al.   ACS Energy Letters

Anatase TiO2—A Model System for Large Polaron Transport

(2018) Bixing Yan et al.   ACS Applied Materials & Interfaces

The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers

(2018) Matteo Gerosa et al.   NATURE MATERIALS

Electron Doping of Proposed Kagome Quantum Spin Liquid Produces Localized States in the Band Gap

(2018) Qihang Liu et al.   PHYSICAL REVIEW LETTERS

Limitation of Fermi level shifts by polaron defect states in hematite photoelectrodes

(2018) Christian Lohaus et al.   Nature Communications

Mechanistic insights of enhanced spin polaron conduction in CuO through atomic doping

(2018) Tyler J. Smart et al.   npj Computational Materials

Fundamental principles for calculating charged defect ionization energies in ultrathin two-dimensional materials

(2018) Tyler J. Smart et al.   PHYSICAL REVIEW MATERIALS

First-principles electrostatic potentials for reliable alignment at interfaces and defects

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of defects on the small polaron formation and transport properties of hematite from first-principles calculations

(2017) Tyler J Smart et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electrochemical Growth of Copper Hydroxy Double Salt Films and Their Conversion to Nanostructured p-Type CuO Photocathodes

(2017) Allison C. Cardiel et al.   LANGMUIR

Excitation-wavelength-dependent small polaron trapping of photoexcited carriers in α-Fe2O3

(2017) Lucas M. Carneiro et al.   NATURE MATERIALS

Origin of the crossover from polarons to Fermi liquids in transition metal oxides

(2017) Carla Verdi et al.   Nature Communications

Earth-abundant catalysts for electrochemical and photoelectrochemical water splitting

(2017) Isolda Roger et al.   Nature Reviews Chemistry

Co@Co3 O4 Encapsulated in Carbon Nanotube-Grafted Nitrogen-Doped Carbon Polyhedra as an Advanced Bifunctional Oxygen Electrode

(2016) Arshad Aijaz et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Manipulation of spin-flip in Co3O4: a first principles study

(2016) Mu-Sheng Wu et al.   JOURNAL OF MATERIALS SCIENCE

Investigations on RF-magnetron sputtered Co3O4thin films regarding the solar energy conversion properties

(2016) C Lohaus et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Tailoring the nature and strength of electron–phonon interactions in the SrTiO 3 (001) 2D electron liquid

(2016) Z. Wang et al.   NATURE MATERIALS

A review on noble-metal-free bifunctional heterogeneous catalysts for overall electrochemical water splitting

(2016) Ya Yan et al.   Journal of Materials Chemistry A

Toward Settling the Debate on the Role of Fe2O3 Surface States for Water Splitting

(2015) Natav Yatom et al.   Journal of Physical Chemistry C

Platinum-Doped α-Fe2O3 for Enhanced Water Splitting Efficiency: A DFT+U Study

(2015) Ofer Neufeld et al.   Journal of Physical Chemistry C

Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals

(2015) A. Sanson et al.   PHYSICAL REVIEW B

Simultaneous enhancements in photon absorption and charge transport of bismuth vanadate photoanodes for solar water splitting

(2015) Tae Woo Kim et al.   Nature Communications

Partially Oxidized Sub-10 nm MnO Nanocrystals with High Activity for Water Oxidation Catalysis

(2015) Kyoungsuk Jin et al.   Scientific Reports

Efficient Photoelectrochemical Water Splitting over Anodized p-Type NiO Porous Films

(2014) Chenyan Hu et al.   ACS Applied Materials & Interfaces

XSEDE: Accelerating Scientific Discovery

(2014) John Towns et al.   COMPUTING IN SCIENCE & ENGINEERING

Putting DFT to the Test: A First-Principles Study of Electronic, Magnetic, and Optical Properties of Co3O4

(2014) Vijay Singh et al.   Journal of Chemical Theory and Computation

Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT

(2014) Tangui Le Bahers et al.   Journal of Physical Chemistry C

Long-Lived Photoexcited Carrier Dynamics of d–d Excitations in Spinel Ordered Co3O4

(2014) Matthias M. Waegele et al.   Journal of Physical Chemistry C

Characterization of Photo-Induced Charge Transfer and Hot Carrier Relaxation Pathways in Spinel Cobalt Oxide (Co3O4)

(2014) Chang-Ming Jiang et al.   Journal of Physical Chemistry C

Metal–Organic Framework Derived Hybrid Co3O4-Carbon Porous Nanowire Arrays as Reversible Oxygen Evolution Electrodes

(2014) Tian Yi Ma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nanoscale nickel oxide/nickel heterostructures for active hydrogen evolution electrocatalysis

(2014) Ming Gong et al.   Nature Communications

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

(2013) Yuan Ping et al.   CHEMICAL SOCIETY REVIEWS

Effect of Temperature on Structure and Electronic Properties of Nanometric Spinel-Type Cobalt Oxides

(2013) G. Godillot et al.   Journal of Physical Chemistry C

Interpretation of the optical absorption spectrum of Co3O4 with normal spinel structure from first principles calculations

(2013) A.F. Lima   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Optical properties of tungsten trioxide from first-principles calculations

(2013) Yuan Ping et al.   PHYSICAL REVIEW B

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Tunable Polaronic Conduction in AnataseTiO2

(2013) S. Moser et al.   PHYSICAL REVIEW LETTERS

Co3O4 nanostructures: the effect of synthesis conditions on particles size, magnetism and transport properties

(2013) Pranati Sahoo et al.   Journal of Materials Chemistry A

Nature of the band gap and origin of the electro-/photo-activity of Co3O4

(2013) L. Qiao et al.   Journal of Materials Chemistry C

New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides

(2012) Peilin Liao et al.   CHEMICAL SOCIETY REVIEWS

Nanostructured hematite: synthesis, characterization, charge carrier dynamics, and photoelectrochemical properties

(2012) Damon A. Wheeler et al.   Energy & Environmental Science

Artificial photosynthesis for solar water-splitting

(2012) Yasuhiro Tachibana et al.   Nature Photonics

Optical and energy-loss spectra of the antiferromagnetic transition metal oxides MnO, FeO, CoO, and NiO including quasiparticle and excitonic effects

(2012) Claudia Rödl et al.   PHYSICAL REVIEW B

Solar Water Splitting: Progress Using Hematite (α-Fe2O3) Photoelectrodes

(2011) Kevin Sivula et al.   ChemSusChem

Self-supported hydrothermal synthesized hollow Co3O4 nanowire arrays with high supercapacitor capacitance

(2011) Xin-hui Xia et al.   JOURNAL OF MATERIALS CHEMISTRY

Ultralayered Co3O4 for High-Performance Supercapacitor Applications

(2011) Sumanta Kumar Meher et al.   Journal of Physical Chemistry C

Sn-Doped Hematite Nanostructures for Photoelectrochemical Water Splitting

(2011) Yichuan Ling et al.   NANO LETTERS

Electronic structure and bonding properties of cobalt oxide in the spinel structure

(2011) Jia Chen et al.   PHYSICAL REVIEW B

Graphene Anchored with Co3O4 Nanoparticles as Anode of Lithium Ion Batteries with Enhanced Reversible Capacity and Cyclic Performance

(2010) Zhong-Shuai Wu et al.   ACS Nano

Influence of the Arrangement of the Octahedrally Coordinated Trivalent Cobalt Cations on the Electrical Charge Transport and Surface Reactivity

(2010) Patrick Herve Tchoua Ngamou et al.   CHEMISTRY OF MATERIALS

Electronic, structural, and magnetic effects of 3d transition metals in hematite

(2010) Muhammad N. Huda et al.   JOURNAL OF APPLIED PHYSICS

Predicting polaronic defect states by means of generalized Koopmans density functional calculations

(2010) Stephan Lany   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Quasiparticle and optical properties of rutile and anataseTiO2

(2010) Wei Kang et al.   PHYSICAL REVIEW B

yambo: An ab initio tool for excited state calculations

(2009) Andrea Marini et al.   COMPUTER PHYSICS COMMUNICATIONS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Strong excitonic effects inCuAlO2delafossite transparent conductive oxides

(2009) Robert Laskowski et al.   PHYSICAL REVIEW B