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   Articles with "electronic thermodynamic" as a keyword



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Magneto-Electronic, Thermodynamic, and Thermoelectric Properties of 5f-Electron System BaBkO3

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

DOI: 10.1007/s10948-018-4872-8

Abstract: In the present work, the structural, electronic, magnetic, mechanical, thermodynamic, and thermoelectric properties of cubic perovskite BaBkO3 were investigated within the framework of density functional theory using generalized gradient approximation, onsite Coulomb interaction, and modified… read more here.

Keywords: thermoelectric properties; thermodynamic thermoelectric; spin; magneto 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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Insight into the electronic and thermodynamic properties of NbSi2 from first-principles calculations

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recommendations! Published in 2018 at "RSC Advances"

DOI: 10.1039/c8ra04959a

Abstract: The electronic and thermodynamic properties of NbSi2 with four structures (C40, C11b, C54 and C49) were studied in terms of first-principle calculations. The band structure and density of states of four NbSi2 are calculated. Those… read more here.

Keywords: thermodynamic properties; nbsi2 first; properties nbsi2; electronic thermodynamic ... See more keywords
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Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1−x Te x alloys

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recommendations! Published in 2017 at "Physica Scripta"

DOI: 10.1088/1402-4896/aa842e

Abstract: The alkaline earth metal chalcogenides are being intensively investigated because of their advanced technological applications, for example in photoluminescent devices. In this study, the structural, electronic, thermodynamic and thermal properties of the BaSe1−x Te x… read more here.

Keywords: thermal properties; structural electronic; base1 alloys; thermodynamic thermal ... See more keywords
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Modeling of structural, elastic, mechanical, acoustical, electronic and thermodynamic properties of XPdF3 (X = Rb, Tl) perovskites through density functional theory

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recommendations! Published in 2020 at "Physica Scripta"

DOI: 10.1088/1402-4896/ab8eee

Abstract: The present article reports a comprehensive study on structural, elastic, mechanical, acoustical, electronic and thermodynamic properties of XPdF3 (X= Rb, Tl). This study has been carried out using Wien2k computational code written in Fortran language… read more here.

Keywords: thermodynamic properties; mechanical acoustical; structural elastic; acoustical electronic ... See more keywords
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The Elastic, Electronic and Thermodynamic Properties of a New Cd Based Full Heusler Compounds - A Theoretical Investigation Using DFT Based FP-LMTO Approach

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recommendations! Published in 2019 at "Acta Physica Polonica A"

DOI: 10.12693/aphyspola.136.127

Abstract: The Elastic, Electronic and Thermodynamic Properties of a New Cd Based Full Heusler Compounds — A Theoretical Investigation Using DFT Based FP-LMTO Approach S. Aouimer, M. Ameri, D. Bensaida,c,∗, N.E. Moulay, A.Z. Bouyakoub, F.Z. Boufadi,… read more here.

Keywords: thermodynamic properties; new based; based full; elastic electronic ... See more keywords
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A First-Principles Study on the Electronic, Thermodynamic and Dielectric Properties of Monolayer Ca(OH)2 and Mg(OH)2

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recommendations! Published in 2022 at "Nanomaterials"

DOI: 10.3390/nano12101774

Abstract: We perform first-principles calculations to explore the electronic, thermodynamic and dielectric properties of two-dimensional (2D) layered, alkaline-earth hydroxides Ca(OH)2 and Mg(OH)2. We calculate the lattice parameters, exfoliation energies and phonon spectra of monolayers and also… read more here.

Keywords: dielectric; thermodynamic dielectric; principles study; first principles ... See more keywords