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   Articles with "elastic electronic" as a keyword



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Study of structural, elastic, electronic, and vibrational properties of MRh2O4 (M = Cd and Zn) spinels: DFT-based calculations

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recommendations! Published in 2020 at "Journal of Molecular Modeling"

DOI: 10.1007/s00894-020-04397-2

Abstract: Solar-assisted water splitting using photoelectrochemical cells (PECs) is one of the promising ways for the production of hydrogen to store renewable energy. Semiconducting materials are used as a key factor which controls the overall energy… read more here.

Keywords: structural elastic; electronic vibrational; properties mrh2o4; elastic electronic ... See more keywords
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Ground State Structural, Elastic, Electronic Properties and Pressure-Induced Structural Phase Transition of XCoSb (X = Sc, Ti, V, Cr and Mn)

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recommendations! Published in 2020 at "Journal of Superconductivity and Novel Magnetism"

DOI: 10.1007/s10948-020-05421-5

Abstract: The structural, elastic and electronic properties of XCoSb along with the impact of pressure on the structure of the compounds are discussed in this paper. Calculations have been carried out using the pseudopotential plane wave… read more here.

Keywords: structural elastic; phase transition; electronic properties; elastic electronic ... See more keywords
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DFT study of the role of N- and B-doping on structural, elastic and electronic properties of α-, β- and γ-graphyne

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recommendations! Published in 2017 at "Carbon"

DOI: 10.1016/j.carbon.2016.12.026

Abstract: The effects of N and B substitutional doping on α-, β- and γ-graphyne structures have been systematically considered by means of spin-polarized DFT calculations. The study is focused on describing the main changes that doping… read more here.

Keywords: structural elastic; electronic properties; dft study; elastic electronic ... See more keywords
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Examining the uniform strain effect on elastic, electronic and optical properties of CsPbCl3 through FP-LAPW calculations

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recommendations! Published in 2020 at "Chemical Physics"

DOI: 10.1016/j.chemphys.2019.110654

Abstract: Abstract We study comprehensively the uniform strain effect on the elastic, electronic and optical properties of the perovskite CsPbCl3 using theoretical calculations based on the Full-Potential Linearized Augmented Plane-Wave (FP-LAPW) method. The Generalized Gradient Approximation… read more here.

Keywords: effect elastic; electronic optical; uniform strain; elastic electronic ... See more keywords
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Elastic, electronic and optical properties of anatase TiO2 under pressure: A DFT approach

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recommendations! Published in 2017 at "Chinese Journal of Physics"

DOI: 10.1016/j.cjph.2017.05.029

Abstract: Abstract The first principle pseudopotential method within the generalized gradient approximation (GGA) and the local density approximation (LDA) have been applied to investigate the electronic, elastic and optical properties plus the acoustic wave velocities of… read more here.

Keywords: optical properties; electronic optical; anatase tio; elastic electronic ... See more keywords
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First-principles study of structural, elastic, electronic, thermodynamic and optical properties of Sc3SnX (X = B, C)

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recommendations! Published in 2017 at "Computational Condensed Matter"

DOI: 10.1016/j.cocom.2017.09.001

Abstract: Abstract We have calculated the structural, elastic, electronic, thermodynamic and optical properties of Sc3SnX (X = B, C) using first-principles density functional theory (DFT). The optimized structural parameters are found to be in good agreement with the… read more here.

Keywords: structural elastic; thermodynamic optical; optical properties; elastic electronic ... See more keywords
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Study of structural, elastic, electronic, mechanical, optical and thermodynamic properties of NdPb3 intermetallic compound: DFT based calculations

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recommendations! Published in 2018 at "Computational Condensed Matter"

DOI: 10.1016/j.cocom.2018.04.001

Abstract: Abstract In this paper, we have study the structural, elastic, electronic, mechanical, optical and thermodynamic properties of NdPb3 intermetallic compound using density functional theory (DFT) with CASTEP code for the first time. The structural and… read more here.

Keywords: structural elastic; electronic mechanical; compound; elastic electronic ... See more keywords
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First-principles investigation on the structural, elastic and electronic properties and mechanism on the photocatalytic properties for SrNbO3 and Sr0.97NbO3

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recommendations! Published in 2017 at "Journal of Physics and Chemistry of Solids"

DOI: 10.1016/j.jpcs.2017.08.030

Abstract: Abstract The structural, elastic and electronic properties of perfect SrNbO3 and defective Sr0.97NbO3 are investigated by employing the plane-wave pseudopotentials methods based on density functional theory (DFT). The photocatalytic activity is also discussed for both… read more here.

Keywords: structural elastic; srnbo3 sr0; sr0 97nbo3; electronic properties ... See more keywords
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First-Principles study of structural, elastic and electronic properties for the KT-GaBP2 semiconductor under pressure

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recommendations! Published in 2020 at "Materials Science in Semiconductor Processing"

DOI: 10.1016/j.mssp.2020.105585

Abstract: Abstract The structural, elastic and electronic properties of KT-GaBP 2 under pressure ranging from 0 to 70 GPa were investigated by using density functional theory. The elastic stiffness constants were calculated under different pressures and… read more here.

Keywords: structural elastic; electronic properties; gabp; elastic electronic ... See more keywords
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Ab initio exploration of the structural, elastic, electronic and optical properties of a new layered perovskite-type oxyfluoride: CsSrNb2O6F

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recommendations! Published in 2021 at "Materials Science in Semiconductor Processing"

DOI: 10.1016/j.mssp.2021.105890

Abstract: Abstract We report and discuss the results of a detailed ab initio investigation of the structural, elastic, electronic and optical properties of a new layered perovskite-type oxyfluoride: CsSrNb2O6F. The calculated ground state lattice parameters are… read more here.

Keywords: properties new; elastic electronic; structural elastic; new layered ... See more keywords
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The structural, elastic, electronic and optical properties of orthorhombic FeX 2 (X=S, Se, Te)

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recommendations! Published in 2018 at "Superlattices and Microstructures"

DOI: 10.1016/j.spmi.2018.04.042

Abstract: Abstract The structural, elastic, electronic and optical properties of FeX2 (X = S, Se, Te) with orthorhombic (space group Pnnm) structure have been investigated through the first-principles calculations. The calculated lattice constants, internal structure parameters and two… read more here.

Keywords: structural elastic; three compounds; properties orthorhombic; optical properties ... See more keywords