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Advanced approach to the local structure reconstruction and theory validation on the example of the W L3-edge extended X-ray absorption fine structure of tungsten
(IOP Publishing, 2018)
Atomistic simulations of the experimental W L3-edge extended x-ray absorption fine structure (EXAFS) of bcc tungsten at T = 300 K were performed using classical molecular dynamics (MD) and reverse Monte Carlo (RMC) methods. ...
Interpretation of the Cu K-edge EXAFS spectra of Cu3N using ab initio molecular dynamics
(Elsevier Ltd, 2020)
Cubic copper nitride (Cu3N) has anti-perovskite structure, and its properties are strongly affected by anisotropic thermal vibrations of copper atoms. Ab initio molecular dynamics (AIMD) simulations were performed in the ...
Ab initio calculations of Li2(Co, Mn)O8 solid solutions for rechargeable batteries
(World Scientific Publishing Co. Pte Ltd, 2019)
Current commercially available rechargeable Li-ion batteries, for example LiCoO2, are working mostly in the 4 V regime. One often suggested possibility to improve the effectivity of Li-ion batteries are the creation of the ...
Determination of Kerr and two-photon absorption coefficients of indandione derivatives
(SPIE, 2017)
We studied nonlinear optical properties of two different aminobenziliden-1,3-indandione derivatives - DDMABI and DMABI-OH by employing the Z-scan method. Through this we described how different donor and acceptor groups ...
Electronic processes in doped ZnO nanopowders
(Institute of Physics Publishing, 2019)
ZnO nanocrystals, undoped and doped with Iridium or Indium were prepared by solar irradiation in Heliotron reactor in PROMES CNRS facilities, France. The comparative analysis of the excitonic spectra of ZnO single crystal ...
Afterglow, TL and OSL properties of Mn2+-doped ZnGa2O4 phosphor
(Nature Publishing Group, 2019)
Zinc gallate (ZnGa2O4) spinel ceramics doped with Mn2+ ions was prepared by a solid-state reaction at 1200 °C in air. Manganese concentration was equal to 0.05 mol.% of MnO with respect to ZnO. Ceramics produced in this ...
Abrupt elastic-to-plastic transition in pentagonal nanowires under bending
(Beilstein-Institut Zur Forderung der Chemischen Wissenschaften, 2019)
In this study, pentagonal Ag and Au nanowires (NWs) were bent in cantilever beam configuration inside a scanning electron microscope. We demonstrated an unusual, abrupt elastic-to-plastic transition, observed as a sudden ...
Effect of in Doping on the ZnO Powders Morphology and Microstructure Evolution of ZnO:In Ceramics as a Material for Scintillators
(Sciendo, 2018)
Transparent ZnO ceramics are of interest for use as material for high-efficiency fast scintillators. Doping ZnO ceramics in order to improve complex of their properties is a promising direction. In the present research, ...
Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions
(Sciendo, 2019)
The paper presents the results of first-principles computer simulations of the band structure, the density of states, and the total energy of NaCl (NaCl, Na2Cl2, Na3Cl3, Na4Cl4, Na6Cl6) linear chains of atoms. Modelling ...
Determination of Kerr and two-photon absorption coefficients of ABI thin films
(SPIE, 2018)
In this paper we report the results of studied nonlinear optical properties of DMABI-Ph6 in form of solutions with chloroform as solvent and guest-host thin films with poly(methyl methacrylate) as host material. We implemented ...