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Date: 2017
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1351230
Description: Understanding the interface formation of a conventional semiconductor with a monolayer of transition-metal dichalcogenides provides a necessary platform for the anticipated applications of dichalcogen... More
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Date: 2014
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1305558
Description: Adsorption of isolated benzene and dichlorobenzene molecules on the Ge(1 0 0) surface is studied based on total energy and electronic structure density functional theory calculations. It is found that... More
Reviewed: Reviewed
Date: 2013
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1300440
Description: The energetics as well as structural and electronic properties of one-dimensional chains composed of mixed PbAl ad-dimers on the Si(001) surface are investigated using density functional theory. It is... More
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Date: 2012
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1309079
Description: The structural, electronic and optical properties of a corrugated anatase TiO₂ surface are studied using the pseudopotential density-functional theory (DFT). The calculation of the electronic and opti... More
Reviewed: Reviewed
Date: 2012
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1067084
Description: The recently proposed modified Becke–Johnson exchange potential with LDA (local density approximation) correlation (MBJLDA) (Tran and Blaha, 2009 [19]) is employed to study the electronic structure of... More
Reviewed: Reviewed
Date: 2012
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1313392
Description: This review paper describes primarily recent theoretical calculations with some supporting experimental findings on titania nanotubes. Nanotubes with different types and sizes are discussed in detail ... More
Reviewed: Reviewed
Date: 2011
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/936993
Description: The structural, electronic, optical, dielectric and bonding properties of lizardite-1T [Mg₃Si₂O₅(OH)₄] are investigated using plane wave pseudopotential density-functional theory (DFT) method taking t... More
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Date: 2011
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/936987
Description: The structural, electronic, optical properties and chemical bonding of dolomite CaMg(CO₃)₂ (rhombohedral calcite-type structure) are investigated using plane wave pseudopotential density-functional th... More
Reviewed: Reviewed
Date: 2010
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/926605
Description: The structural, electronic and optical properties of anatase TiO₂ nanotubes are investigated using pseudopotential density-functional theory (DFT) calculations. Band structure and density of states (D... More
Reviewed: Reviewed
Date: 2009
Resource Type: journal article
Identifier: uon:7371
Description: We have carried out extensive calculations of the Ge(001)c4 X 2 clean surface using a slab containing 8, 10, and 12 Ge layers, respectively. These calculations have again been performed using the VASP... More
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Date: 2008
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/43324
Description: The optical properties of rutile and anatase titanium dioxide (TiO₂) are calculated from the imaginary part of the dielectric function using pseudopotential density functional method within its genera... More
Reviewed: Reviewed
Date: 2007
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33851
Description: The electronic structure of rutile TiO₂ − x is studied using first-principles density functional theory (DFT) calculations. Nonstoichiometry in rutile TiO₂ due to defects in the form of oxygen vacanci... More
Reviewed: Reviewed
Date: 2007
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33765
Description: Chemisorption of a single hydrogen atom on the n-type Si(001) surface is investigated by scanning tunneling microscopy (STM) and first-principles density functional theory (DFT) calculations. The STM ... More
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Date: 2006
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33692
Description: The purpose of this work is to study the effect of bulk point defects on the electronic structure of rutile TiO₂₋. The paper is focused on the effect of oxygen nonstoichiometry in the form of oxygen v... More
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Date: 2006
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33623
Description: Multi-reference configuration interaction (MRCI) calculations have been employed to characterize the low-lying states of first-row transition metal dihelide dications, He₂TM²⁺ (TM = Sc–Cu). The most i... More
Reviewed: Reviewed