Search
Now showing items 1-10 of 10
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 ...
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 Nb-doping on the local structure and thermoelectric properties of transparent TiO2:Nb thin films
(Elsevier Ltd, 2020)
Transparent n-type niobium-doped titanium dioxide thin films (TiO2:1.5 at.%Nb) with pronounced thermoelectric properties were produced from a composite Ti:Nb target by reactive magnetron sputtering. The thin films were ...
Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach
(Elsevier Ltd., 2020)
The contribution of static and thermal disorder is one of the largest challenges for the accurate determination of the atomic structure from the extended X-ray absorption fine structure (EXAFS). Although there are a number ...
Recent progress in high-pressure X-ray absorption spectroscopy studies at the ODE beamline
(Taylor and Francis Ltd., 2020)
High pressure energy-dispersive X-ray absorption spectroscopy is a valuable structural technique, especially, when combined with a nano-polycrystalline diamond anvil cell. Here we present recent results obtained using the ...
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations
(John Wiley and Sons Inc., 2020)
Pressure-induced insulator-to-metal transition (IMT) has been studied in the van der Waals compound iron thiophosphate (FePS3) using first-principles calculations within the periodic linear combination of atomic orbitals ...
Understanding of conversion process of magnetron deposited thin films of amorphous ReOx to crystalline ReO3 upon thermal annealing
(ACS Publications, 2020)
Thin films of rhenium trioxide (ReO3) were produced by reactive DC magnetron sputtering from metallic rhenium target followed by annealing in the air in the range of temperatures from 200C to 350C. Nanocrystalline ...
X-ray absorption and Raman spectroscopy studies of tungstates solid solutions ZncNi1-cWO4 (c=0.0-1.0)
(AIP Publishing, 2020)
The influence of thermal disorder and static distortions on the local structure in microcrystalline solid solutions of tungstates ZncNi1-cWO4 with c = 0.0–1.0 was investigated using temperature-dependent (10–300 K) x-ray ...
First-principles LCAO study of the low and room temperature phases of CdPS3
(AIP Publishing, 2020)
The electronic and atomic structure of a bulk 2D layered van-der-Waals compound CdPS3 was studied in the low (R3) and room (C2/m) temperature phases using first-principles calculations within the periodic linear combination ...
Topological analysis of chemical bonding in the layered FePSe3 upon pressure-induced phase transitions
(Wiley, 2020)
Two pressure-induced phase transitions have been theoretically studied in the layered iron phosphorus triselenide (FePSe3 ). Topological analysis of chemical bonding in FePSe3 has been performed based on the results of ...