About: First-principles calculations for defects and impurities: Applications to III-nitrides

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article by Chris G Van de Walle & Jörg Neugebauer published 15 April 2004 in Journal of Applied Physics

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) article scientifique publié en 2004 (fr) наукова стаття, опублікована у квітні 2004 (uk) im April 2004 veröffentlichter wissenschaftlicher Artikel (de) article by Chris G Van de Walle & Jörg Neugebauer published 15 April 2004 in Journal of Applied Physics (en)
publication date	wds:Q56424330-E8A39813-441C-4470-9B28-89757CA4F581
publication date	2004-04-15 00:00:00Z (xsd:dateTime)
author name string	wds:Q56424330-65A5ADE9-2FB9-47AF-9C92-15AF31D70983
author name string	Jörg Neugebauer
rdfs:label	First-principles calculations for defects and impurities: Applications to III-nitrides (en) First-principles calculations for defects and impurities: Applications to III-nitrides (nl)
skos:prefLabel	First-principles calculations for defects and impurities: Applications to III-nitrides (en) First-principles calculations for defects and impurities: Applications to III-nitrides (nl)
name	First-principles calculations for defects and impurities: Applications to III-nitrides (en) First-principles calculations for defects and impurities: Applications to III-nitrides (nl)
author	wds:Q56424330-71C2A2B7-EB34-4980-8E20-9E3230ECB9D4
author	Chris G. Van de Walle
title	wds:Q56424330-63D7E1FA-CC5F-496A-8A7F-B5AE67CC2A45
title	First-principles calculations for defects and impurities: Applications to III-nitrides (en)
page(s)	wds:Q56424330-080FE38D-3CFC-427B-AE96-6879D93A7D39
page(s)	3851-3879
instance of	wds:Q56424330-7767369A-6446-498E-9DE3-23D586DF4FC1
instance of	scholarly article
published in	wds:Q56424330-D30F73F9-F95B-41B8-BEEE-9A535A0F2D43
published in	Journal of Applied Physics
issue	wds:Q56424330-DE97CF40-1BFD-43D2-B810-E79CD4A6638D
volume	wds:Q56424330-95B9DCED-96E1-4B8E-9972-1F9D65AF09AA
issue	8
volume	95
DOI	wds:Q56424330-22C4C484-35BB-4722-B033-E459FFF1EB91
DOI	http://dx.doi.org/10.1063/1.1682673
DOI	10.1063/1.1682673
ResearchGate publication ID	wds:Q56424330-FF16EB97-2CFA-42BA-831D-C78C3A34B262
ResearchGate publication ID	234991756
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q56424330
is cites work of	Defect energies of graphite: Density-functional calculations A polarity-induced defect mechanism for conductivity and magnetism at polar-nonpolar oxide interfaces Dangling bonds and vacancies in germanium Quantum computing with defects A paramagnetic neutral VAlON center in wurtzite AlN for spin qubit application Origin of defect-insensitive emission probability in In-containing (Al,In,Ga)N alloy semiconductors Zn vacancy induced green luminescence on non-polar surfaces in ZnO nanostructures Hydrogenated vacancies and hidden hydrogen in SrTiO3 Defect-Mediated Lithium Adsorption and Diffusion on Monolayer Molybdenum Disulfide Small hole polaron in CdTe: Cd-vacancy revisited Real space pseudopotential calculations for size trends in Ga- and Al-doped zinc oxide nanocrystals with wurtzite and zincblende structures. Group-V impurities inSnO2from first-principles calculations Discovery of robust in-plane ferroelectricity in atomic-thick SnTe. Hybrid functional studies of the oxygen vacancy inTiO2 Quantification of octahedral rotations in strained LaAlO3films via synchrotron x-ray diffraction Native point defects inLaAlO3: A hybrid functional study Electron traps and their effect on the surface chemistry of TiO2(110). Defect identification in semiconductors with positron annihilation: Experiment and theory First-Principles Calculations of Luminescence Spectrum Line Shapes for Defects in Semiconductors: The Example of GaN and ZnO Sources of Electrical Conductivity inSnO2 Position preference and diffusion path of an oxygen ion in apatite-type lanthanum silicate La9.33Si6O26: a density functional study Limits to doping in oxides Graphene/nitrogen-functionalized graphene quantum dot hybrid broadband photodetectors with a buffer layer of boron nitride nanosheets Intrinsic Defects and H Doping in WO3 Easily doped p-type, low hole effective mass, transparent oxides. Why the photocatalytic activity of Mo-doped BiVO4 is enhanced: a comprehensive density functional study Mechanism of visible-light photocatalysis in nitrogen-doped TiO₂. Microscopic theory of cation exchange in CdSe nanocrystals. Compensation effects in GaN:Mg probed by Raman spectroscopy and photoluminescence measurements Color centers in NaCl by hybrid functionals Band gap engineering of bulk ZrO2 by Ti doping. The particle-size dependence of the activation energy for decomposition of lithium amide First-principles study of the formation and migration of native defects inNaAlH4 Role of charged defects and impurities in kinetics of hydrogen storage materials: A first-principles study Mechanisms for the decomposition and dehydrogenation of Li amide/imide First-principles study of the formation and migration of native defects in LiNH2BH3. Intrinsic defects and their effects on the optical properties in the nonlinear optical crystal CdSiP2: a first-principles study. First principles study of point defects in SnS. Nitrogen defects in wide band gap oxides: defect equilibria and electronic structure from first principles calculations Non-equilibrium processing leads to record high thermoelectric figure of merit in PbTe-SrTe Theoretical prediction of p-type transparent conductivity in Zn-doped TiO2. LDA + U and hybrid functional calculations for defects in ZnO, SnO2, and TiO2 Two-Step Phase Transition in SnSe and the Origins of its High Power Factor from First Principles. A hybrid density functional study on the electron and hole trap states in anatase titanium dioxide. Analysis of defect luminescence in Ga-doped ZnO nanoparticles. A neutral oxygen-vacancy center in diamond: A plausible qubit candidate and its spintronic and electronic properties Electrostatic interactions between charged defects in supercells Tutorial: Defects in semiconductors—Combining experiment and theory Space-charge transfer in hybrid inorganic-organic systems. Focused-ion-beam platinum nanopatterning for GaN nanowires: Ohmic contacts and patterned growth The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode Ambipolar doping in SnO A pathway to p-type wide-band-gap semiconductors Sources of unintentional conductivity in InN Diffusion mechanisms of native point defects in rutileTiO2:Ab initiototal-energy calculations Hybrid functional calculations of native point defects in InN Theoretical Treatment of CH3 NH3 PbI3 Perovskite Solar Cells. Electron spin resonance parameters of bulk oxygen vacancy in semiconducting tin dioxide Mechanism of photocatalytic activities in Cr-doped SrTiO3 under visible-light irradiation: an insight from hybrid density-functional calculations The Interplay of manganese and nitrate in hydroxyapatite nanoparticles as revealed by pulsed EPR and DFT Unintentional doping in GaN Dysprosium-doped cadmium oxide as a gateway material for mid-infrared plasmonics. Microscopic origin of thep-type conductivity of the topological crystalline insulator SnTe and the effect of Pb alloying Theoretical design of highly active SrTiO3-based photocatalysts by a codoping scheme towards solar energy utilization for hydrogen production

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