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Published in 2019 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.01.083
Abstract: Abstract In the present study, ab initio-based density functional theory (DFT) calculations were used to determine the effects of certain phenomena that can occur in the synthesis of Beryllium-Oxide (BeO) few-layer sheets, such as various…
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Keywords:
mechanical electronic;
graphene;
beo graphene;
beryllium oxide ... See more keywords
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Published in 2020 at "Ceramics International"
DOI: 10.1016/j.ceramint.2020.11.090
Abstract: ABSTRACT Transition-metal aluminium nitrides widely used as protective tool coatings are a class of materials with a combination of high hardness, outstanding wear resistance as well as good chemical stability. In this work, through a…
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Keywords:
phase;
mechanical electronic;
electronic properties;
principles calculations ... See more keywords
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Published in 2021 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2021.111164
Abstract: Abstract The effect of Hg doping on the stability, mechanical, electronic and optical properties of zinc-blende CdSe is investigated theoretically by first-principles calculations. The stability of Cd0.75Hg0.25Se has been confirmed based on our calculated results.…
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Keywords:
mechanical electronic;
stability mechanical;
cd0 75hg0;
75hg0 25se ... See more keywords
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Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137538
Abstract: Abstract In this work, the structural stability, mechanical, electronic and optical properties of vacancy-ordered double perovskites Cs2TeX6 (X = Cl, Br, I) were investigated by using first-principles calculations. Our calculated results show that these perovskite materials exhibit…
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Keywords:
ordered double;
properties vacancy;
optical properties;
electronic optical ... See more keywords
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Published in 2020 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2019.109248
Abstract: Abstract In this study, we investigated the structural, mechanical, and electronic properties of the γ′′-Ni3Ta (body-centered tetragonal structure) phase under various pressures using first-principles methods. The negative formation enthalpy indicated that γ′′-Ni3Ta is energetically stable…
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Keywords:
phase;
density functional;
mechanical electronic;
electronic properties ... See more keywords
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Published in 2018 at "Mechanics of Materials"
DOI: 10.1016/j.mechmat.2018.02.005
Abstract: Abstract A silicene derivative of the form SiC was thoroughly investigated on its behaviour with changes in stress varying from around 140 N/m to around 20 N/m and strain from −0.2 to 0.3. Uniaxial stress (both zigzag…
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Keywords:
anisotropic mechanical;
mechanical electronic;
electronic properties;
stress ... See more keywords
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Published in 2021 at "Materials Science in Semiconductor Processing"
DOI: 10.1016/j.mssp.2020.105487
Abstract: Abstract We report the structural, elastic, mechanical, electronic, magnetic and thermoelectric properties of europium based cubic perovskites, EuCrO3 via precise spin-polarized density functional theory based on full-potential linearized augmented plane wave method as implemented in…
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Keywords:
thermoelectric properties;
structural elastic;
thermoelectric;
mechanical electronic ... See more keywords
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Published in 2020 at "Materials today communications"
DOI: 10.1016/j.mtcomm.2019.100791
Abstract: Abstract At present work, the structural, mechanical, and electronic properties of zigzag and armchair buckled arsenene nanotubes are investigated using density functional theory. All nanotubes are found to be stable by means of vibrational spectra…
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Keywords:
armchair;
mechanical electronic;
electronic properties;
structural mechanical ... See more keywords
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Published in 2018 at "Physica B: Condensed Matter"
DOI: 10.1016/j.physb.2018.03.016
Abstract: Abstract Using the density functional theory calculations, the mechanical and electronic properties of NbAl3 under different tensile loads were investigated. The calculated lattice parameters, elastic constants and mechanical properties (bulk modulus, shear modulus, Young's modulus,…
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Keywords:
mechanical electronic;
electronic properties;
tension;
investigation mechanical ... See more keywords
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Published in 2021 at "Results in Physics"
DOI: 10.1016/j.rinp.2021.104518
Abstract: Abstract Using first-principles calculations, a new type of the full-Heusler alloy, namly, Ag2ScGe, with XA configuration, is proposed. The unit cell of the Ag2ScGe alloy consists of 16 atoms, and it is found that there…
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Keywords:
alloy;
ag2scge alloy;
electronic optical;
stability mechanical ... See more keywords
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Published in 2020 at "Solid State Communications"
DOI: 10.1016/j.ssc.2020.113856
Abstract: Abstract The structural, mechanical, electronic and thermodynamic properties of cubic TiC compounds under different pressures have been investigated by using the first principles method. The cubic TiC compounds still maintains bcc lattice under the pressure…
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Keywords:
thermodynamic properties;
tic compounds;
cubic tic;
mechanical electronic ... See more keywords