First-principles study of native defects in anatase Ti O 2

No abstract is available for this paper.

• Publication year

  2006

• Venue

  Physical Review B

• Publication date

  2006-03-31

• Fields of study

  Materials Science, Physics

• Identifiers
  DOI 10.1103/PHYSREVB.73.125205
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Substitutional diatomic molecules NO, NC, CO, N2, and O2: Their vibrational frequencies and effects on p doping of ZnO

  2005cited by this paper
• Ab initio calculations of electronic properties of pure and Ge doped anatase TiO2

  2005cited by this paper
• Diffusivity of native defects in GaN

  2004cited by this paper
• Doping by large-size-mismatched impurities: the microscopic origin of arsenic- or antimony-doped p-type zinc oxide.

  2004cited by this paper
• Theory of dopants and defects in Co-dopedTiO2anatase

  2002cited by this paper
• Origins of coexistence of conductivity and transparency in SnO(2).

  2002cited by this paper
• Effects of F- Doping on the Photocatalytic Activity and Microstructures of Nanocrystalline TiO2 Powders

  2002cited by this paper
• The microscopic origin of the doping limits in semiconductors and wide-gap materials and recent developments in overcoming these limits: a review

  2002cited by this paper
• Intrinsic n-type versus p-type doping asymmetry and the defect physics of ZnO

  2001cited by this paper
• Quantum-mechanical analysis of the equation of state of anatase TiO 2

  2001cited by this paper
• First-principles study of native point defects in ZnO

  2000cited by this paper
• Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

  1996cited by this paper
• Environmental Applications of Semiconductor Photocatalysis

  1995cited by this paper
• Periodic boundary conditions in ab initio calculations.

  1995cited by this paper
• Energetics of the As vacancy in GaAs: The stability of the 3+ charge state.

  1994cited by this paper
• Atomic geometry and electronic structure of native defects in GaN.

  1994cited by this paper
• Electrical conductivity below 3 K of slightly reduced oxygen-deficient rutile TiO2-x.

  1994cited by this paper
• High mobility n‐type charge carriers in large single crystals of anatase (TiO2)

  1994cited by this paper
• Theoretical analysis of the structures of titanium dioxide crystals.

  1993cited by this paper
• Interaction and ordering of lattice defects in oxygen-deficient rutile TiO2-x.

  1993cited by this paper
• Molecular Spectra and Molecular Structure

  1992cited by this paper
• Structural and thermal parameters for rutile and anatase

  1991cited by this paper
• Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion.

  1991cited by this paper
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.

  1990cited by this paper
• Evaluation of quasiparticle energies for semiconductors without inversion symmetry.

  1989cited by this paper
• Tracer impurity diffusion in single-crystal rutile (TiO2−x)

  1985cited by this paper
• Investigation of Ti Interstitials in Slightly Reduced Rutile (TiO2) by Means of Channeling Method

  1977cited by this paper
• The electronic structure of SrTiO3 and some simple related oxides (MgO, Al2O3, SrO, TiO2)

  1977cited by this paper
• Static Dielectric Constant of Rutile (TiO2), 1.6-1060°K

  1961cited by this paper

• The design of a delocalized intermediate band in In2S3 semiconductor by doping with group IV-V elements: A first-principles study

  2026cites this paper
• Energetics of Intrinsic Point Defects in NpO2 from DFT + U Calculations

  2025cites this paper
• On tailoring structural and optoelectronic properties of TiO2 thin films synthesized via ‘room’ temperature high power impulse magnetron sputtering (HiPIMS)

  2025cites this paper
• Room temperature ferromagnetic performance controlled by surface oxygen vacancy in pure TiO2 nanopowder annealed in Ar/O2 atmosphere for different duration

  2025cites this paper
• Surface localized p-n homojunctions in two-dimensional ultrathin titanium oxide with remarkable photocatalytic activity

  2025cites this paper
• Identifying the optimal doping type for longer carrier lifetime under light irradiation in single-atom catalysts

  2025cites this paper
• Gels in Heterogeneous Photocatalysis: Past, Present, and Future

  2024cites this paper
• Hexagonal ZnTiO3 single-crystalline films on α-Al2O3 substrates: structural and photoelectric properties

  2024cites this paper
• Solar-driven remediation of antibiotics in synthetic and real reverse osmosis brine: Addressing lattice oxygen demand and electron transfer for improved purification

  2024cites this paper
• Effects of intrinsic point defects (Tii-Vo) on the photocatalytic performance of bilayer rutile/anatase TiO2

  2024cites this paper
• Defect Manipulations in the Quaternary Semiconductor Y2ti2o5s2: The Dft Insights

  2023cites this paper
• Experimental and thermodynamics modeling of Al2O3 corundum and TiO2 rutile structures forming on Ti-6Al-4V powder during oxidation

  2023cites this paper
• First-principles study of the native defects with charge states in ZrSe<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e943" altimg="si10.svg"><mml:msub><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>

  2023cites this paper
• Enhanced Two-Electron Oxygen Reduction for Hydrogen Peroxide Production via Fine-tuning the Concentration of Oxygen Vacancies in MoO

  2023cites this paper
• Doping-induced Ti3+ state and oxygen vacancies in TiO2: A single-chip combinatorial investigation

  2023cites this paper
• Atomic-scale de-passivation mechanisms of anatase TiO2 induced by corrosive halides based on density-functional theory

  2023cites this paper
• Pair distribution function analysis driven by atomistic simulations: Application to microwave radiation synthesized TiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si108.svg" display="inline" id="d1e2258"><mml:msub><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></m

  2023cites this paper
• First-principles study on the effect of biaxial strain on the carrier lifetime and absorption spectrum redshift of (S, Se, Te) double-doped ZnO

  2022cites this paper
• Exploring the Effect of Cation Vacancies in TiO2: Lithiation Behavior of n-Type and p-Type TiO2.

  2022cites this paper
• Development of activated carbon-doped TiO2 nanoparticle thin film for application in dye-sensitized solar cells

  2022cites this paper
• Constructing a built-in electric field in monolayer g-C3N4 by carbon and oxygen co-doping for enhanced photocatalytic oxidation of toluene to benzaldehyde activity

  2022cites this paper
• Enhancing the performance of TiO2 based N-DSSC using dye extracted from Cladophora Columbiana, Ludwigia repens and mixed sensitizer

  2022cites this paper
• Atomic-level understanding on progressive lithiation of few-layer MoS2 with surface vacancies

  2022cites this paper
• Layered Ti-based oxide hierarchical nanocomposites derived from flash oxidation of MXene with enhanced photocatalytic and microwave transparent performance

  2022cites this paper
• Electronic structure and effective mass analysis of doped TiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si38.svg" display="inline" id="d1e1187"><mml:msub><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math> (anatase) systems using DFT+<mml:math xmlns:mml="h

  2022cites this paper
• Structural analysis and magnetic properties of cobalt-doped nanotitania

  2022cites this paper
• A simulation study on the electromagnetic structure and optical properties of Co doped TiO2

  2022cites this paper
• Enhance the photocatalytic performance of TiO2 nano-semiconductor by simultaneously doping of transition and lanthanide elements for the C C homocoupling reaction under sunlight irradiation

  2022cites this paper
• Pulsed-laser deposition and photocatalytic activity of pure rutile and anatase TiO2 films: Impact of single-phased target and deposition conditions

  2022cites this paper
• Case Study I Defect Engineering of TiO2

  2021cites this paper
• Design rules of pseudocapacitive electrode materials: ion adsorption, diffusion, and electron transmission over prototype TiO2

  2021cites this paper
• Tartrate-stabilized titanium–oxo clusters containing sulfonate chromophore ligands: synthesis, crystal structures and photochemical properties

  2021cites this paper
• Band alignment and defects influence the electron–phonon heat transport mechanisms across metal interfaces

  2021cites this paper
• Effects of p-type conductive properties of triaxial strain-regulated ZnO (S, Se, Te) system

  2021cites this paper
• Recent Development in Defects Engineered Photocatalysts: An Overview of the Experimental and Theoretical Strategies

  2021cites this paper
• High room-temperature magnetization in Co-doped TiO2 nanoparticles promoted by vacuum annealing for different durations

  2021cites this paper
• First-principles study of the effects of interstitial H and point vacancies on the photocatalytic performance of Be/Mg/Ca-doped GaN

  2021cites this paper
• Electronic and thermodynamic properties of native point defects in V2O5: a first-principles study.

  2021cites this paper
• Site-dependent photoinduced charge carrier dynamics in nitrogen/fluorine doped TiO2 nanoparticles

  2021cites this paper
• Mechanism of creation and destruction of oxygen interstitial atoms by nonpolar zinc oxide(101[combining macron]0) surfaces.

  2021cites this paper
• First‐Principles Study of the Effects of Interstitial H and Point Vacancies on the p‐Type of Conductive Properties of Be/Mg/Ca‐Doped GaN

  2021cites this paper
• Quasiparticle electronic structure and optical response ($G_0W_0$+BSE) of anatase TiO$_2$ starting from modified HSE06 functionals

  2021cites this paper
• Deep in-gap states induced by double-oxygen-vacancy clusters in hydrogenated TiO2

  2021cites this paper
• First evidence from luminescence of lanthanide substitution in rutile TiO2

  2021cites this paper
• Photothermal Catalysis for Selective CO2 Reduction on the Modified Anatase TiO2 (101) Surface

  2021cites this paper
• Properties of titanium dioxide

  2021cites this paper
• New emerging magnetic, optical and photocatalytic properties of Tb doped TiO2 interfaced with CoFe2O4 nanoparticles

  2021cites this paper
• Regulation of different ratios of Sr doping and O vacancies on the magnetic properties of anatase TiO2

  2020cites this paper
• Room temperature ferromagnetism in D–D neutron irradiated rutile TiO2 single crystals

  2020cites this paper
• Electronic behavior of native oxide films on Ti and TiN during 90-day immersion in electrolytes with different pH levels

  2020cites this paper
• Effect of biaxial strain on the p-type of conductive properties of (S, Se, Te) and 2 N co-doped ZnO

  2020cites this paper
• Long‐Living Holes in Grey Anatase TiO2 Enable Noble‐Metal‐Free and Sacrificial‐Agent‐Free Water Splitting

  2020cites this paper
• Manipulating spin polarization of titanium dioxide for efficient photocatalysis

  2020cites this paper
• Ferromagnetism in two-dimensional materials via doping and defect engineering

  2020cites this paper
• Towards full-spectrum photocatalysis: Successful approaches and materials

  2020cites this paper
• Room temperature ferromagnetism in pristine TiO2 nanoparticles triggered by singly ionized surface oxygen vacancy induced via calcining in different air pressure

  2020cites this paper
• Photocatalytic CO2 reduction on porous TiO2 synergistically promoted by atomic layer deposited MgO overcoating and photodeposited silver nanoparticles

  2020cites this paper
• In situ high-temperature X-ray diffraction study of Sc-doped titanium oxide nanocrystallites

  2020cites this paper
• Effect of Li doping and point vacancy on photocatalytic properties and mechanism of ZnO

  2020cites this paper
• Strain-tunable electronic and magnetic properties of two-dimensional gallium nitride with vacancy defects

  2020cites this paper
• Effect of intrinsic point defects on ZnO electronic structure and absorption spectra

  2020cites this paper
• Radiation damage induced by reactor neutrons in nano-anatase TiO2 thin film

  2020cites this paper
• Intrinsic electronic defect states of anatase using density functional theory

  2020cites this paper
• Defect‐Induced Magnetism in Nonmagnetic Oxides: Basic Principles, Experimental Evidence, and Possible Devices with ZnO and TiO2

  2020cites this paper
• Study of the electronic structure and absorption spectrum of Co and H doped ZnO by first-principles

  2020cites this paper
• The efficiency effect of dye sensitized solar cell using different ratio of organic polymer doped titanium dioxide at different annealing process temperature

  2020cites this paper
• Unveiling the interplay between induced native defects and room temperature magnetic ordering in titanium deficient disordered-TiO2 nanoparticles

  2020cites this paper
• Influence of Mg2+ ion on the optical and magnetic properties of TiO2 nanostructures: A key role of oxygen vacancy

  2020cites this paper
• First-principles study on the electronic structures and magneto-optical properties of Fe2+/3+ doped SnO2

  2020cites this paper
• Origin of Extended UV Stability of 2D Atomic Layer Titania-Based Perovskite Solar Cells Unveiled by Ultrafast Spectroscopy.

  2019cites this paper
• X-ray absorption linear dichroism at the Ti K edge of anatase TiO2 single crystals

  2019cites this paper
• Blue energy case study and analysis: Attack of chloride ions on chromia passive film on metallic electrode of nanogenerator

  2019cites this paper
• Energetics of native defects in ZnRh2O4 spinel from hybrid density functional calculations

  2019cites this paper
• Experimental and theoretical investigation of the oxygen vacancy on the electronic structure and pseudocapacitance of MnO2.

  2019cites this paper
• Effective orientation control of photogenerated carrier separation via rational design of a Ti3C2(TiO2)@CdS/MoS2 photocatalytic system

  2019cites this paper
• Thermal control coatings based on pigments modified with Al2O3 nanoparticles

  2019cites this paper
• Effect of VZn/VO on Stability, Magnetism, and Electronic Characteristic of Oxygen Ions for Li-Doped ZnO

  2019cites this paper
• Semiconductor Photocatalysis for Water Purification

  2019cites this paper
• Nanocomposite Metamaterials Based on Self-assembled Titanium Dioxide Rolls with Embedded Gold Nanoparticles

  2019cites this paper
• Metal-defected spinel MnxCo3-xO4 with octahedral Mn-enriched surface for highly efficient oxygen reduction reaction

  2019cites this paper
• Study of point defect on the stability and magneto-optical properties of ZnO:Cu by first-principles

  2019cites this paper
• A comparative first-principles investigation on the defect chemistry of TiO2 anatase.

  2019cites this paper
• Visible-light effect and carrier complex mechanism of Zn1-xTMxO1-yNy (trivalent metal = Al, Ga, In) systems

  2019cites this paper
• Defect‐Mediated Anisotropic Lattice Expansion in Ceramics as Evidence for Nonthermal Coupling between Electromagnetic Fields and Matter

  2019cites this paper
• Polypyrrole- and polyaniline-supported TiO2 for removal of pollutants from water

  2019cites this paper
• In-situ creating elastic lattice OO bonds over semicrystalline yellow TiO2 nanoparticles for significantly enhanced photocatalytic H2 production.

  2019cites this paper
• Theoretical studies on the electronic structures and optical properties of (Cu, C)-codoped rutile TiO2 from GGA+U calculations.

  2019cites this paper
• Comparison of the effects generated by the dry-soft grinding and the photodeposition of Au and Pt processes on the visible light absorption and photoactivity of TiO2

  2019cites this paper
• Curious behaviors of photogenerated electrons and holes at the defects on anatase, rutile, and brookite TiO2 powders: A review

  2019cites this paper
• Oxygen Vacancies in Oxide Nanoclusters: When Silica Is More Reducible Than Titania

  2019cites this paper
• Oxygen Vacancy Induced Structural Distortions in Black Titania: A Unique Approach using Soft X-ray EXAFS at the O-K Edge.

  2019cites this paper
• Effects of Co Doping and Point Defect on the Ferromagnetism of ZnO

  2019cites this paper
• Morphological and electrical characterizations of dip coated porous TiO2 thin films with different concentrations of thiourea additives for resistive switching applications

  2019cites this paper
• Effect of Fe Doping and Point Defects (VO and VSn) on the Magnetic Properties of SnO2

  2019cites this paper
• Electronic and optical properties of TiO2 by first-principle calculation (DFT-GW and BSE)

  2019cites this paper
• Effects of carbon doping and vacancy defect on the magnetism of anatase TiO2

  2019cites this paper
• First-principle studies of the magnetism and optical properties of (Sc, Y)-codoped anatase TiO2 (101) surface

  2019cites this paper
• The Effects of Atmospheric Heat Treatments on TiO 2 Nanotube Anodes for Lithium-Ion Batteries

  2018cites this paper
• Effects of Ag Doping and Point Defect on the Magnetism of ZnO

  2018cites this paper
• Microstructural analysis of undoped and moderately Sc-doped TiO2 anatase nanoparticles using Scherrer equation and Debye function analysis

  2018cites this paper