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Thermal disorder and correlation effects in anti-perovskite-type copper nitride
(Elsevier Ltd, 2017)
Reverse Monte Carlo simulations coupled with evolutionary algorithm were employed for the analysis of the temperature dependent (10–300 K) Cu K-edge extended X-ray absorption fine structure (EXAFS) spectra of polycrystalline ...
Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: The effect of the supercell size
(Elsevier B.V., 2020)
Scandium fluoride (ScF3) belongs to a class of negative thermal expansion (NTE) materials. It shows a strong lattice contraction up to about 1000 K switching to expansion at higher temperatures. Here the NTE effect in ScF3 ...
Fast-Response Single-Nanowire Photodetector Based on ZnO/WS2 Core/Shell Heterostructures
(American Chemical Society, 2018)
The surface plays an exceptionally important role in nanoscale materials, exerting a strong influence on their properties. Consequently, even a very thin coating can greatly improve the optoelectronic properties of ...
Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations
(Elsevier Ltd, 2017)
Uranium L3-edge X-ray absorption spectroscopy was used to study the atomic structure of uranium dioxide (UO2). The extended X-ray absorption fine structure (EXAFS) was interpreted within the ab initio multiple-scattering ...
Tuning the Photoresponse of Nano-Heterojunction: Pressure-Induced Inverse Photoconductance in Functionalized WO3 Nanocuboids
(John Wiley and Sons Inc., 2019)
Inverse photoconductivity (IPC) is a unique photoresponse behavior that exists in few photoconductors in which electrical conductivity decreases with irradiation, and has great potential applications in the development of ...
Low temperature X-ray absorption spectroscopy study of CuMoO4 and CuMo0.90W0.10O4 using reverse Monte-Carlo method
(Elsevier Ltd, 2019)
Reversible thermochromic phase transition between α- and γ-phases was studied in CuMoO4 and CuMo0.90W0.10O4 using X-ray absorption spectroscopy in the temperature range of 10–300 K. Reverse Monte Carlo modelling with ...
Formation of dislocations in LiF irradiated with 3He and 4He ions
(Elsevier B.V., 2018)
Influence of the irradiation with 13.5 MeV 3He and 5 MeV 4He ions on the micro-structure and mechanical properties of LiF single crystals was studied. The depth profiles of nanoindentation, dislocation mobility, selective ...
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 ...
Influence of Pressure and Temperature on X-Ray Induced Photoreduction of Nanocrystalline CuO
(Sciendo, 2018)
X-ray absorption spectroscopy at the Cu K-edge is used to study X-ray induced photoreduction of copper oxide to metallic copper. Although no photoreduction has been observed in microcrystalline copper oxide, we have found ...