Study of structural, elastic, electronic, and vibrational properties of MRh2O4 (M = Cd and Zn) spinels: DFT-based calculations
Sign Up to like & getrecommendations! 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
First principles study of structural and electronic properties of BNNTs
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Electronics"
DOI: 10.1007/s10825-018-1247-0
Abstract: In this article the electronic and structural properties of single-walled boron nitride (BN) nanotubes with a diameter range of 4–22 Å have been investigated using the generalized gradient approximation with both Perdew, Burke and Ernzerhof (PBE)… read more here.
Keywords: gap; band gap; principles study; study structural ... See more keywords
Dielectric and Raman spectroscopy study of structural phase transformation of Sr-doped La2CoMnO6 double perovskite
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Materials Science: Materials in Electronics"
DOI: 10.1007/s10854-019-01188-1
Abstract: Doping at rare earth site by divalent alkaline-earth ions in the double pervoskite system have noticed a variety of magnetic and electronic orders with spatially correlated charge, spin and orbital degree of freedom. In present… read more here.
Keywords: phase; structural phase; phase transformation; study structural ... See more keywords
Theoretical study of the structural and energetic properties of platinum clusters with up to 60 atoms
Sign Up to like & getrecommendations! Published in 2020 at "Structural Chemistry"
DOI: 10.1007/s11224-020-01679-6
Abstract: Applying a theoretical approach that combines an efficient and fast global optimization based on genetic algorithms (GA) to search in structure space and the parameterized density-functional tight-binding (DFTB) method for the calculation of the energy… read more here.
Keywords: structural energetic; theoretical study; properties platinum; study structural ... See more keywords
First-principles computations of $$\hbox {Y}_{x}\hbox {Ga}_{1-{x}}$$As-ternary alloys: a study on structural, electronic, optical and elastic properties
Sign Up to like & getrecommendations! Published in 2019 at "Bulletin of Materials Science"
DOI: 10.1007/s12034-019-1978-y
Abstract: In this work, the first-principles computational study on the structural, elastic, electronic and optical properties of $$\hbox {Y}_{x}\hbox {Ga}_{1-{x}}$$As as a function of yttrium concentration (x) is presented. The computations are performed using the full-potential… read more here.
Keywords: hbox hbox; electronic optical; study structural; concentration ... See more keywords
A theoretical study of structural, opto-electronic and nonlinear properties of arylboroxine derivatives
Sign Up to like & getrecommendations! Published in 2018 at "Indian Journal of Physics"
DOI: 10.1007/s12648-017-1075-2
Abstract: Density functional theory at CAM-B3LYP/6-311G++ (2d, 2p) level was employed to study the Triphenylboroxine derivatives (TB) containing electron donating and electron substituents, for their charge transfer and nonlinear optical properties. The results reveal that electron… read more here.
Keywords: structural opto; theoretical study; study structural; electron ... See more keywords
First principles study of structural properties and electric field gradients in kaolinite
Sign Up to like & getrecommendations! Published in 2019 at "Applied Clay Science"
DOI: 10.1016/j.clay.2018.12.013
Abstract: Abstract This work reports a gauge-including projected augmented waves (GIPAW) method study of the structural and electronic properties of kaolinite (Al2Si2O5(OH)4). Different equilibrium structures were determined, and the corresponding electronic density of states and the… read more here.
Keywords: study structural; first principles; electric field; structure ... See more keywords
Study of structural, elastic, electronic, mechanical, optical and thermodynamic properties of NdPb3 intermetallic compound: DFT based calculations
Sign Up to like & getrecommendations! 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
First-principle study of structural, electronic and optical properties of Cu2FeSnS4 semiconductor
Sign Up to like & getrecommendations! Published in 2018 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2018.e00321
Abstract: Abstract The Cu2FeSnS4 semiconductor with its stannite structure represents one of the most promising candidates for the photovoltaic devices. For this purpose, we address this work to study their structural, electronic and optical properties using… read more here.
Keywords: structural electronic; optical properties; electronic optical; cu2fesns4 semiconductor ... See more keywords
Theoretical study of structural, elastic and thermodynamic properties of Cu2MgSnX4 (X = S, Se and Te) quaternary compounds
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2018.e00339
Abstract: Abstract A theoretical study of structural and elastic properties of Cu2MgSnSe4(CMTSe) and Cu2MgSnTe4 (CMTTe) compounds in stannite (ST), kesterite (KS), primitive-mixed CuAu (PMCA) and Wurtzite-Stannite (WS) structures is presented, by using the functional density theory… read more here.
Keywords: theoretical study; study structural; structural elastic; elastic thermodynamic ... See more keywords
Numerical study on the structural response of blast-loaded thin aluminium and steel plates
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Impact Engineering"
DOI: 10.1016/j.ijimpeng.2016.08.010
Abstract: Copyright © 2017 Elsevier B.V. This is the authors' accepted and refereed manuscript to the article. Locked until 2019-01-31. Author's post-print must is released with a Creative Commons Attribution Non-Commercial No Derivatives License read more here.
Keywords: blast loaded; loaded thin; numerical study; structural response ... See more keywords