DFT study of chromium-doped SnO2 materials

DFT study of chromium-doped SnO2 materials

Density functional theory (DFT) and generalised gradient approximation have been employed to study effects produced by chromium dopant in the tin dioxide. Hubbard-like term (DFT+U method) has been introduced to provide better description of magnetic moments, internal degrees of freedom and electroni...

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Bibliografiske detaljer
Hovedforfatter:	Stashans, A. (author)
Andre forfattere:	Rivera Escobar, R. (author), Puchaicela Huaca, L. (author)
Format:	article
Udgivet:	2014
Online adgang:	http://dspace.utpl.edu.ec/handle/123456789/19179
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Lignende værker

Fe-doped SnO2: A Quantum-chemical Approach
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Udgivet: (2015)

Doping of SnO2 with H atoms: An alternative way to attain n-type conductivity
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SnO2 Physical and Chemical Properties due to the impurity doping
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Udgivet: (2013)

Structure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method
af: Maldonado, F.
Udgivet: (2012)

A quantum-chemical approach to Ni and Fe codoping in SnO2
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Udgivet: (2016)

DFT calculations of tin dioxide crystals containing heavily-doped fluorine
af: Stashans, A.
Udgivet: (2014)

Change in the electrical conductivity of SnO2 crystal from n-type to p-type conductivity
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Udgivet: (2015)

DFT study of iron impurity in ZrSiO4
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Udgivet: (2013)

Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3
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Udgivet: (2016)

A quantum mechanical study of La-doped Pb(Zr,Ti)O3
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Udgivet: (2007)

A quantum mechanical study of La-doped Pb(Zr,Ti)O-3
af: Stashans, A.
Udgivet: (2006)

DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE
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Udgivet: (2016)

Large hole polarons in Sc-doped TiO2 crystals
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Udgivet: (2013)

Ti-doped ?-Fe2O3 by quantum-chemical modeling
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Udgivet: (2010)

Properties of the silver cyclic amide Ag2(C4H4NO2)2(H2O) crystal from the periodic DFT computations
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Udgivet: (2014)

Properties of the silver cyclic amide Ag-2(C4H4NO2)(2)(H2O) crystal from the periodic DFT computations
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Udgivet: (2017)

Quantum chemical study of defective chromium oxide
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Udgivet: (2013)

Iron impurity in zircon by DFT computations
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Udgivet: (2013)

Quantum chemical investigation of lanthanum doping effects in tetragonal and rhombohedral PZT materials
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Udgivet: (2008)

Local structure, magnetic and electronic properties of N-doped alpha-Cr2O3 from the first-principles
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Udgivet: (2017)

Periodic DFT study of molecular crystals
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Udgivet: (2013)

H-doped PbTiO3: Structure and electronic properties
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Udgivet: (2006)

Physical and chemical properties of a Ga-doped ZnO crystal
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Udgivet: (2011)

First-principles investigation of Fe-doped MgSiO 3-ilmenite
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Udgivet: (2012)

Electronic properties of Cr-, B-doped and codoped SrTiO3
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Udgivet: (2017)

Experimental Observation and Computer Simulation of Al/Sn Substitution in p-Type Aluminum Nitride-Doped Tin Oxide Thin Film
af: Cheng-Yi, L.
Udgivet: (2016)

The study of diatoms doped with nanoparticles for atrazine adsorption
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Udgivet: (2023)

DFT modelling of hydrogen sulphide adsorption on ?-Cr2O3 (0001) surface
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Udgivet: (2016)

Sandblasting vs chemical agents: strategies to enhance adhesión between resin cement and colbalt chromium alloy. In vitro study
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Udgivet: (2024)

Density functional theory study of Al-doped hematite
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Udgivet: (2011)

Structure, electronic properties and chemical bonding in bis(1H-imidazolium-KN3)silver(I) nitrate from periodic DFT computations
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Udgivet: (2017)

Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3
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Udgivet: (2007)

Synthesis and characterization of Samarium Doped-Hydroxyapatite and preliminary cytotoxicity study
af: Enríquez Olivo, Stephanie Nicole
Udgivet: (2024)

Ti-doped alpha-Fe2O3 by quantum-chemical modeling
af: Rivera Escobar, R.
Udgivet: (2010)

First-principles calculations of chromium oxide containing impurities
af: Rivera Escobar, R.
Udgivet: (2014)

Study of the photoelectrochemical properties of a modified bismuth oxyiodide boron-doped diamond electrode
af: Soria Sánchez, Daniel Andrés
Udgivet: (2023)

Carboxymethylcellulose-derived carbonaceous materials doped with ZnO for energy storage devices: correlation between structure and electrochemical performance
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Udgivet: (2025)

Ab initio calculation of chromium oxide containing Ti dopant
af: Maldonado, F.
Udgivet: (2011)

A quantum-chemical study of phosphor impurity in BaTiO3 crystal
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Udgivet: (2007)

Al-doped ZnO: Electronic, electrical and structural properties
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Udgivet: (2010)