A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite

Band engineering of multicomponent semiconductors: a general theoretical model on the anion group

(2018) X. Y. Meng et al.   Energy & Environmental Science

Atomistic Insight into the Correlation among Oxygen Vacancies, Protonic Defects, and the Acceptor Dopants in Sc-Doped BaZrO3 Using First-Principles Calculations

(2018) Hiroki Takahashi et al.   Journal of Physical Chemistry C

Challenges and Prospects in Solar Water Splitting and CO2 Reduction with Inorganic and Hybrid Nanostructures

(2018) Jacek K. Stolarczyk et al.   ACS Catalysis

Dimensional control of defect dynamics in perovskite oxide superlattices

(2018) Isaac Bredeson et al.   PHYSICAL REVIEW MATERIALS

Interdiffusion-driven synthesis of tetragonal chromium (III) oxide on BaTiO3

(2018) M. Asa et al.   PHYSICAL REVIEW MATERIALS

Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code

(2017) A. Erba et al.   Journal of Chemical Theory and Computation

Oxygen Vacancy Linear Clustering in a Perovskite Oxide

(2017) Kitae Eom et al.   Journal of Physical Chemistry Letters

Distinguishing Oxygen Vacancy Electromigration and Conductive Filament Formation in TiO2 Resistance Switching Using Liquid Electrolyte Contacts

(2017) Kechao Tang et al.   NANO LETTERS

Modelling oxygen defects in orthorhombic LaMnO3 and its low index surfaces

(2017) Ailbhe L. Gavin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3

(2017) Syed Muhammad Alay-e-Abbas et al.   Scientific Reports

High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites

(2017) Antoine A. Emery et al.   Scientific Data

Strain Dependent Electronic Structure and Band Offset Tuning at Heterointerfaces of ASnO3 (A=Ca, Sr and Ba) and SrTiO3

(2017) John D. Baniecki et al.   Scientific Reports

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

(2016) Alessandro Erba et al.   CHEMICAL COMMUNICATIONS

First-Principles Study of Antisite Defect Configurations in ZnGa2O4:Cr Persistent Phosphors

(2016) Arthur De Vos et al.   INORGANIC CHEMISTRY

How Oxygen Vacancies Activate CO2 Dissociation on TiO2 Anatase (001)

(2016) Stijn Huygh et al.   Journal of Physical Chemistry C

CuO Surfaces and CO2 Activation: A Dispersion-Corrected DFT+U Study

(2016) Abhishek Kumar Mishra et al.   Journal of Physical Chemistry C

Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations

(2016) C. M. Zicovich-Wilson et al.   THEORETICAL CHEMISTRY ACCOUNTS

Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations

(2016) J. Maul et al.   THEORETICAL CHEMISTRY ACCOUNTS

Detection of Oxygen Vacancies in Oxides by Defect-Dependent Cataluminescence

(2015) Lijuan Zhang et al.   ANALYTICAL CHEMISTRY

Visible to infrared low temperature luminescence of Er3+, Nd3+ and Sm3+ in CaSnO3 phosphors

(2015) V. Orsi Gordo et al.   APPLIED RADIATION AND ISOTOPES

Catholuminescence properties of rare earth doped CaSnO3 phosphor

(2015) A. Canimoglu et al.   APPLIED RADIATION AND ISOTOPES

In silico infrared and Raman spectroscopy under pressure: The case of CaSnO3 perovskite

(2015) J. Maul et al.   JOURNAL OF CHEMICAL PHYSICS

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite

(2015) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Water-Gas Shift and Methane Reactivity on Reducible Perovskite-Type Oxides

(2015) Ramona Thalinger et al.   Journal of Physical Chemistry C

Thermodynamic properties of neutral and charged oxygen vacancies in BaZrO3 based on first principles phonon calculations

(2015) Tor S. Bjørheim et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3

(2015) Alessandro Erba et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride

(2015) A. Erba et al.   PHYSICAL REVIEW LETTERS

Electron–Hole Recombination Controlled by Metal Doping Sites in NaTaO3 Photocatalysts

(2015) Longjie An et al.   ACS Catalysis

Oxygen Vacancy Enhanced Photocatalytic Activity of Pervoskite SrTiO3

(2014) Huaqiao Tan et al.   ACS Applied Materials & Interfaces

Facile Fabrication of a Well-Ordered Porous Cu-Doped SnO2 Thin Film for H2S Sensing

(2014) Shumin Zhang et al.   ACS Applied Materials & Interfaces

Tunable Oxygen Vacancy Formation Energetics in the Complex Perovskite Oxide SrxLa1–xMnyAl1–yO3

(2014) Ann M. Deml et al.   CHEMISTRY OF MATERIALS

Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, PbZrO3 and BaZrO3 (001), (011) and (111) surfaces as well as F centers, polarons, KTN solid solutions and Nb impurities therein

(2014) R. I. Eglitis   INTERNATIONAL JOURNAL OF MODERN PHYSICS B

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Optical transition and thermal quenching mechanism in CaSnO3:Eu3+ phosphors

(2014) Jinsu Zhang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Structural, Optical and Sensing Properties of Pure and Cu-Doped SnO2 Nanowires

(2014) Anima Johari et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

Combined Ab Initio and Interatomic Potentials Based Assessment of the Defect Structure of Mn-Doped SrTiO3

(2014) J. A. Dawson et al.   Journal of Physical Chemistry C

Proton Distribution and Dynamics in Y- and Zn-Doped BaZrO3

(2014) Naoto Kitamura et al.   Journal of Physical Chemistry C

First-Principles Hybrid Functional Study of the Organic–Inorganic Perovskites CH3NH3SnBr3 and CH3NH3SnI3

(2014) Camille Bernal et al.   Journal of Physical Chemistry C

Comparison of Permeation Measurements and Hybrid Density-Functional Calculations on Oxygen Vacancy Transport in Complex Perovskite Oxides

(2014) D. Gryaznov et al.   Journal of Physical Chemistry C

Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O7−δ

(2014) Isao Kagomiya et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Intrinsic paramagnetism and aggregation of manganese dopants in SrTiO3

(2014) A. Zorko et al.   PHYSICAL REVIEW B

Toward a Visible Light-Driven Photocatalyst: The Effect of Midgap-States-Induced Energy Gap of Undoped TiO2 Nanoparticles

(2014) Houman Yaghoubi et al.   ACS Catalysis

A facile one-step synthesis of three-dimensionally ordered macroporous N-doped TiO2 with ethanediamine as the nitrogen source

(2014) Ting Wang et al.   Journal of Materials Chemistry A

Praseodymium-doped calcium stannates phosphor coatings prepared by electrostatic spray deposition

(2013) K.S. Hwang et al.   CERAMICS INTERNATIONAL

Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-δ (x = 0, 0.25, 0.50)

(2013) Andrew M. Ritzmann et al.   CHEMISTRY OF MATERIALS

Low-temperature synthesis and luminescence properties of alkaline-earth stannate phosphors prepared by chemical solution process

(2013) Sung-Dai Kim et al.   Electronic Materials Letters

A Comparative Ab Initio Thermodynamic Study of Oxygen Vacancies in ZnO and SrTiO3: Emphasis on Phonon Contribution

(2013) Denis Gryaznov et al.   Journal of Physical Chemistry C

Reactivity of CuWO4 in Photoelectrochemical Water Oxidation Is Dictated by a Midgap Electronic State

(2013) Kayla J. Pyper et al.   Journal of Physical Chemistry C

Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption

(2013) Yasheng Maimaiti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Strain-controlled oxygen vacancy formation and ordering in CaMnO3

(2013) Ulrich Aschauer et al.   PHYSICAL REVIEW B

Synthesis and Luminescence Properties of Trivalent Rare-Earth Element-Doped Calcium Stannate Phosphors

(2013) Y. Karabulut et al.   SPECTROSCOPY LETTERS

The Intrinsic Defects, Disordering, and Structural Stability of BaxSr1–xCoyFe1–yO3−δ Perovskite Solid Solutions

(2012) Maija M. Kuklja et al.   Journal of Physical Chemistry C

Probing Cation and Vacancy Ordering in the Dry and Hydrated Yttrium-Substituted BaSnO3 Perovskite by NMR Spectroscopy and First Principles Calculations: Implications for Proton Mobility

(2012) Lucienne Buannic et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effect of A and B-site cations on surface exchange coefficient for ABO3 perovskite materials

(2012) Eric N. Armstrong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Origin of the diverse behavior of oxygen vacancies inABO3perovskites: A symmetry based analysis

(2012) Wan-Jian Yin et al.   PHYSICAL REVIEW B

Advanced Nanoarchitectures for Solar Photocatalytic Applications

(2011) Anna Kubacka et al.   CHEMICAL REVIEWS

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

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

Synthesis of Pr3+ doped or Tb3+–Mg codoped CaSnO3 perovskite phosphor by the polymerized complex method

(2011) Taisuke Nakamura et al.   JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY

Influence of valence electron concentration on elastic, electronic and optical properties of the alkaline-earth tin oxides A3SnO (A=Ca, Sr and Ba): A comparative study with ASnO3 compounds

(2011) Djellal Cherrad et al.   PHYSICA B-CONDENSED MATTER

Metal-Insulator Transition inSrTiO3−xThin Films Induced by Frozen-Out Carriers

(2011) Z. Q. Liu et al.   PHYSICAL REVIEW LETTERS

A visible-light-sensitive water splitting photocatalyst composed of Rh3+in a 4d6electronic configuration, Rh3+-doped ZnGa2O4

(2010) Naoya Kumagai et al.   CHEMICAL COMMUNICATIONS

CO and LPG Sensing Properties of Cu-Doped SnO2 Pellets Using Pulsed Laser Ablation with the Effect of Ablation Time and Sintering Temperature

(2010) Anil D. Garje et al.   International Journal of Applied Ceramic Technology

Structural and dynamic properties of oxygen vacancies in perovskite oxides—analysis of defect chemistry by modern multi-frequency and pulsed EPR techniques

(2010) Rüdiger-A. Eichel   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fabrication of Tb–Mg codoped CaSnO3 perovskite thin films and electroluminescence devices

(2009) Kazushige Ueda et al.   THIN SOLID FILMS

Photoluminescence from Epitaxial Films of Perovskite-type Alkaline-earth Stannates

(2008) Kazushige Ueda et al.   Applied Physics Express

Electrostatic sprayed SnO2 and Cu-doped SnO2 films for H2S detection

(2008) Camelia Matei Ghimbeu et al.   SENSORS AND ACTUATORS B-CHEMICAL