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   Articles with "study electronic" as a keyword



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The First-Principle Study of the Electronic Structure, Ferromagnetic and Thermoelectric Properties of Spinel Alloy FeAl2O4 Using mBJ Functional Approach

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recommendations! Published in 2018 at "Journal of Superconductivity and Novel Magnetism"

DOI: 10.1007/s10948-017-4337-5

Abstract: In this research work, the modified Becke and Johnson potential has been used to realize the actual electronic states and band gap properties of FeAl2O4. Ferromagnetism is illustrated in terms of John-Teller energy and exchange… read more here.

Keywords: first principle; structure ferromagnetic; electronic structure; principle study ... See more keywords
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Theoretical study of the electronic structure and electrical properties of Al-doped niobium clusters

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recommendations! Published in 2020 at "Chemical Physics"

DOI: 10.1016/j.chemphys.2020.110778

Abstract: Abstract A methodology previously suggested for niobium clusters is here applied to the prediction of the ground spin-state of the niobium clusters doped with aluminum atoms. By using all-electron density functional theory with Douglas-Kroll-Hess correction,… read more here.

Keywords: structure electrical; theoretical study; electronic structure; electrical properties ... See more keywords
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First-principles study on the electronic and optical properties of WS 2 and MoS 2 monolayers

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

DOI: 10.1016/j.cjph.2017.08.011

Abstract: Abstract This study explores the electronic and optical properties of WS 2 monolayer using first-principle calculations based on density functional theory. Results show that WS 2 monolayer demonstrates large absorption coefficient and photoconductivity and high… read more here.

Keywords: principles study; optical properties; electronic optical; properties mos ... See more keywords
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First principles study of electronic and optical properties of Ag2CdSnS4 chalcogenides for photovoltaic applications

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recommendations! Published in 2018 at "Computational Materials Science"

DOI: 10.1016/j.commatsci.2018.06.004

Abstract: Abstract In this work, we study the main electronic and optical properties of quaternary chalcogenide Ag 2 CdSnS 4 crystallized in three structure configurations; kesterite (KS), stannite (ST) and PMCA. This study is carried out… read more here.

Keywords: principles study; optical properties; electronic optical; properties ag2cdsns4 ... See more keywords
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Theoretical study of the electronic structure of Zr(OH)4 and the effects of impurities and defects

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recommendations! Published in 2019 at "Computational Materials Science"

DOI: 10.1016/j.commatsci.2018.10.034

Abstract: Abstract Zirconium hydroxide (Zr(OH)4) is emerging as an important material in the remediation of toxic substances. The electronic structure of Zr(OH)4, which is a major factor in photochemical applications, has been studied using ab-initio density… read more here.

Keywords: theoretical study; yield states; structure; study electronic ... See more keywords
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Ab initio study of electronic structure properties of CaAFe4As4 (A = K, Rb and Cs) superconductors

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recommendations! Published in 2019 at "Computational Materials Science"

DOI: 10.1016/j.commatsci.2019.109114

Abstract: Abstract The electronic and magnetic structures of CaAFe4As4 where A = K, Rb, Cs (denoted as Ca-1144) were investigated through the full-potential augmented plane wave method and the generalized gradient approximation. The Self-consistent Field calculations for several… read more here.

Keywords: initio study; structure properties; structure; study electronic ... See more keywords
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Density functional theory study of electronic structure and optical properties of YGa2

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recommendations! Published in 2020 at "Computational Materials Science"

DOI: 10.1016/j.commatsci.2020.109898

Abstract: Abstract Employing the Projector Augmented Wave (PAW) and all-electron Full-Potential Linealized Augmented Plane-Wave (FP-LAPW) methods with the Generalized Gradient Approximation (GGA), we have investigated the electronic band structure (EBS) and densities of states (DOS) of… read more here.

Keywords: density functional; optical properties; theory study; structure ... See more keywords
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A DFT study of the electronic and magnetic properties of C36Si24 fullerenes

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recommendations! Published in 2017 at "Computational and Theoretical Chemistry"

DOI: 10.1016/j.comptc.2017.01.013

Abstract: Abstract The structural stability, electronic and magnetic properties of a new silicon carbide fullerene, of chemical composition C 36 Si 24 (SiCF), rich in carbon atoms, were analyzed by means of density functional theory. Calculations… read more here.

Keywords: magnetic properties; dft study; electronic magnetic; c36si24 fullerenes ... See more keywords
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Ab-initio study of the electronic structure and magnetic properties of ACr2Pn2 (A =Ba, Sr, Ca, Sc, K; Pn=As, P)

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recommendations! Published in 2020 at "Journal of Physics and Chemistry of Solids"

DOI: 10.1016/j.jpcs.2020.109850

Abstract: Abstract We study the electronic structure and magnetic interactions of ten layered chromium tetragonal pnictides ACr2Pn2 (A = Ba, Sr, Ca, Sc, K, and Pn = As, P) using first-principle density functional theory calculations. The… read more here.

Keywords: electronic structure; nearest neighbor; study electronic; structure magnetic ... See more keywords
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First-principles study of electronic structure and optical properties of Er:Lu2O3

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recommendations! Published in 2020 at "Journal of Rare Earths"

DOI: 10.1016/j.jre.2020.03.001

Abstract: Abstract In the present computational study, we found that Er:Lu2O3 materials have promise for application in laser applications. The crystal structure and the electronic and optical properties of Er:Lu2O3 materials were studied using first-principle calculations… read more here.

Keywords: properties lu2o3; principles study; optical properties; structure ... See more keywords
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The study of the electronic properties of Bi 0.5 Na 0.5 TiO 3 , Bi 0.5 Na 0.5 Ti 0.5 Zr 0.5 O 3 and Bi 0.5 Na 0.5 ZrO 3 compounds and comparing their structures

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recommendations! Published in 2017 at "Optical Materials"

DOI: 10.1016/j.optmat.2017.03.010

Abstract: Abstract This paper analyzes electronic properties of BNT, BNTZ, and BNZ compounds under the framework of Density Functional Theory (DFT), using the Full Potential method and Linearized Augmented Plane wave (FP-LAPW) and the Generalized Gradient… read more here.

Keywords: properties tio; zro compounds; electronic properties; study electronic ... See more keywords