Electronic structure, chemical bonding, optical, elastic and dynamical properties of MeB2 compounds: Effect of transition metal Me = Sc, Ti and Zr
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2019.e00406
Abstract: Abstract In present paper, the electronic structure, chemical bonding, optical, elastic and dynamical properties of MeB2 compounds (Me = Sc, Ti and Zr) have been systematically investigated using the first principles calculations to show the effect of… read more here.
Keywords: chemical; chemical bonding; optical elastic; structure chemical ... See more keywords
Optical, elastic, and radiation shielding properties of Bi2O3-PbO-B2O3 glass system: A role of SnO2 addition
Sign Up to like & getrecommendations! Published in 2021 at "Optik"
DOI: 10.1016/j.ijleo.2021.168047
Abstract: Abstract In this paper, we investigate the influence of SnO2 content on the physical, elastic, optical, and radiation shielding properties of the glasses described by the formula of xSnO2-(10-x) 60Bi2O3-30PbO- B2O3 (x = 0, 2,… read more here.
Keywords: optical elastic; glass; shielding properties; b2o3 ... See more keywords
Ab initio study of the structural, electronic, optical and elastic properties of promising optoelectronic and thermoelectric compounds MgSc2X4 (X = S; Se)
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2020.121763
Abstract: Abstract In this paper, we study theoretically the structural, electronic, optical, elastic and thermoelectric properties of MgSc2X4 (X = S; Se) compounds using first-principles calculations. The calculated band structure reveals that MgSc2S4 and MgSc2Se4 are direct-gap semiconductors.… read more here.
Keywords: optical elastic; structural electronic; thermoelectric compounds; electronic optical ... See more keywords
Comparative first-principles calculations of the electronic, optical, elastic and thermodynamic properties of XCaF3 (X = K, Rb, Cs) cubic perovskites
Sign Up to like & getrecommendations! Published in 2017 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2016.12.033
Abstract: Abstract Three fluoroperovskites with the general formula XCaF3 (X = K, Rb, Cs) have been systematically studied using the first-principles methods. The structural, electronic, optical, elastic and thermodynamic properties of these three compounds were calculated at the… read more here.
Keywords: thermodynamic properties; optical elastic; electronic optical; elastic thermodynamic ... See more keywords
First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba)
Sign Up to like & getrecommendations! Published in 2021 at "Solid State Sciences"
DOI: 10.1016/j.solidstatesciences.2021.106563
Abstract: Abstract We report results of a detailed first-principles study of physical parameters associated with the structural, electronic, optical and elastic properties of the ternary gallium-arsenides Sr3GaAs3 and Ba3GaAs3. Calculated equilibrium structural parameters are in excellent… read more here.
Keywords: elastic properties; first principles; structural electronic; optical elastic ... See more keywords
Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba2InTaO6
Sign Up to like & getrecommendations! Published in 2019 at "RSC Advances"
DOI: 10.1039/c9ra00313d
Abstract: In the present paper, double perovskite Ba2InTaO6 was investigated in terms of its structural, electronic, optical, elastic, mechanical, thermodynamic and thermoelectric properties using density-functional theory (DFT). read more here.
Keywords: perovskite ba2intao6; thermodynamic thermoelectric; double perovskite; optical elastic ... See more keywords
Investigation of the structural, optical, elastic and electrical properties of spinel LiZn2Fe3O8 nanoparticles annealed at two distinct temperatures
Sign Up to like & getrecommendations! Published in 2019 at "RSC Advances"
DOI: 10.1039/c9ra07569k
Abstract: Nanoparticles of Li0.5ZnFe1.5O4 (LiZn2Fe3O8) with the spinel structure were prepared by a sol–gel auto-combustion method at two different annealing temperatures. read more here.
Keywords: structural optical; optical elastic; elastic electrical; properties spinel ... See more keywords
Investigation of the electronic, optical, elastic, mechanical and vibrational properties of CuI using HSE03
Sign Up to like & getrecommendations! Published in 2023 at "Modern Physics Letters B"
DOI: 10.1142/s0217984923500379
Abstract: Ab Initio density functional theory (DFT) simulations have been employed to systematically explore the electronic, optical, elastic, mechanical and vibrational properties. In this study, we revealed that [Formula: see text]-CuI has a wide direct bandgap… read more here.
Keywords: electronic optical; mechanical vibrational; vibrational properties; optical elastic ... See more keywords