0000000000067183
AUTHOR
Inga Jonane
showing 16 related works from this author
Low temperature X-ray absorption spectroscopy study of $CuMoO_{4}$ and $CuMo_{0.90}W_{0.10}O_4$ using reverse Monte-Carlo method
2020
Radiation physics and chemistry 175, 108411 (2020). doi:10.1016/j.radphyschem.2019.108411
Atomistic simulations of the FeK-edge EXAFS in FeF3using molecular dynamics and reverse Monte Carlo methods
2016
Atomistic simulations of the experimental Fe K-edge extended x-ray absorption fine structure (EXAFS) of rhombohedral (space group ) FeF3 at T = 300 K were performed using classical molecular dynamics and reverse Monte Carlo (RMC) methods. The use of two complementary theoretical approaches allowed us to account accurately for thermal disorder effects in EXAFS and to validate the developed force-field model, which was constructed as a sum of two-body Buckingham-type (Fe–F and F–F), three-body harmonic (Fe–F–Fe) and Coulomb potentials. We found that the shape of the Fe K-edge EXAFS spectrum of FeF3 is a more sensitive probe for the determination of potential parameters than the values of stru…
Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y2O3
2016
The local structure and lattice dynamics in cubic Y2O3were studied at the YK-edge by X-ray absorption spectroscopy in the temperature range from 300 to 1273 K. The temperature dependence of the extended X-ray absorption fine structure was successfully interpreted using classical molecular dynamics and a novel reverse Monte Carlo method, coupled with the evolutionary algorithm. The obtained results allowed the temperature dependence of the yttria atomic structure to be followed up to ∼6 Å and to validate two force-field models.
Recent progress in high pressure X-ray absorption spectroscopy studies at the ODE beamline
2020
I.J. and A.K. are grateful to the Latvian Council of Science project no. lzp-2018/2-0353 for financial support. The research leading to these results has been partially supported by the project CALIPSOplus under the Grant Agreement No. 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020.
Local Structure of Multiferroic MnWO4 and Mn0.7Co0.3WO4 Revealed by the Evolutionary Algorithm
2015
A novel reverse Monte Carlo/evolutionary algorithm scheme was applied to the analysis of the W L3-edge and Mn(Co) K-edges EXAFS spectra from multiferroic MnWO4 and Mn0.7Co0.3WO4. A 3D structural model, consistent with the experimental data, was obtained, and the influence of composition and temperature on the local structure of tungstates is discussed.
Local structural investigation of hafnia-zirconia polymorphs in powders and thin films by X-ray absorption spectroscopy
2019
Björn Matthey (Fraunhofer IKTS, Dresden) is acknowledged for providing HfO2 and ZrO2 powders on short notice after DESY’s renowned customs office punished us. Parts of this research were carried out at Petra III at DESY, a member of the Helmholtz Association (HGF). The experiments on single Si:HfO2 thin film samples were performed at the CLAESS beamline at ALBA Synchrotron with the collaboration of ALBA staff. We would like to thank Edmund Welter for assistance (in using beamline P65) and DESY for enabling this research for proposal no. 20160591 and for travel support. T.S. acknowledges the German Research Foundation (DFG) for funding this work in the frame of the project “Inferox” (project…
Influence of Nb-doping on the local structure and thermoelectric properties of transparent TiO2:Nb thin films
2020
The experiment at HASYLAB/DESY was performed within the project I-20180036 EC. The research leading to this result has been supported by the project CALIPSOplus under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. Filipe Correia is grateful to the Fundação para a Ciência e Tecnologia (FCT, Portugal) for the Ph.D. Grant SFRH/BD/111720/2015 . Joana Ribeiro is grateful to the Project WinPSC - POCI-01-0247-FEDER-017796, for the research grant, co-funded by the European Regional Development Fund (ERDF) , through the Operational Programme for Competitiveness and Internationalisation (COMPETE 2020), under the PORTUGAL 2020 Partnership Agreement…
Understanding the Conversion Process of Magnetron-Deposited Thin Films of Amorphous ReO$_x$ to Crystalline ReO$_3$ upon Thermal Annealing
2020
Crystal growth & design 20(9), 6147 - 6156 (2020). doi:10.1021/acs.cgd.0c00848
EXAFS study of the local structure of crystalline and nanocrystalline Y2O3using evolutionary algorithm method
2015
Temperature-dependent local structure and lattice dynamics of yttria (Y2O3) were studied by X-ray absorption spectroscopy. Novel method, which combines the reverse Monte Carlo and evolutionary algorithm techniques, was applied for the analysis of extended X-ray absorption fine structure at the Y K-edge. This approach allowed us to reconstruct 3D atomic structure models of crystalline and nanocrystalline Y2O3.
Pressure-induced structural changes in α-MoO3 probed by X-ray absorption spectroscopy
2019
The authors are grateful to Prof. Alain Polian for providing NDAC cell. The research leading to this result has been supported by the project CALIPSOplus under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. The work was supported by philanthropist MikroTik and administrated by the University of Latvia Foundation.
Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach
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 of generally accepted approaches to solve this problem, which are widely used in the EXAFS data analysis, they often provide less accurate results when applied to outer coordination shells around the absorbing atom. In this case, the advanced techniques based on the molecular dynamics and reverse Monte Carlo simulations are known to be more appropriate: their strengths and weaknesses are reviewed here.
Probing the Thermochromic Phase Transition in CuMoO 4 by EXAFS Spectroscopy
2018
The work was supported by philanthropist MikroTik and administrated by the University of Latvia Foundation. The experiment at HASYLAB/DESY was performed within the project I-20160149 EC.
Advanced approach to the local structure reconstruction and theory validation on the example of the W L 3 -edge extended x-ray absorption fine struct…
2018
The authors gratefully acknowledge the assistance of the ELETTRA XAFS beamline staff members during the EXAFS experiment No 20150303. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission.
X-ray absorption near edge spectroscopy of thermochromic phase transition in CuMoO4
2018
Thermochromic phase transition was studied in CuMoO4 using the Cu and Mo K-edge x-ray absorption spec-troscopy in the temperature range of 10-300 K. The hysteretic behavior has been evidenced from the tempera-ture dependence of the pre-edge shoulder intensity at the Mo K-edge, indicating that the transition from brown-ish-red γ-CuMoO4 to green α-CuMoO4 occurs in the temperature range of 230-280 K upon heating, whereas the α-to-γ transition occurs between 200 and 120 K upon cooling. Such behavior of the pre-edge shoulder at the Mo K-edge correlates with the change of molybdenum coordination between distorted tetrahedral in α-CuMoO4 and distorted octahedral in γ-CuMoO4. This result has been s…
High-temperature X-ray absorption spectroscopy study of thermochromic copper molybdate
2019
Financial support provided by Scientific Research Project for Students and Young Researchers Nr. SJZ/2017/5 and SJZ/2018/1 realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged. The work was also supported by philanthropist MikroTik and administrated by the University of Latvia Foundation . The experiment at the Elettra synchrotron was performed within the project No. 20150303 .
Local Structure of Multiferroic $\mathrm{MnWO_4}$ and $\mathrm{Mn_{ 0.7} Co_{0.3}WO_4}$ Revealed by the Evolutionary Algorithm
2015
A novel reverse Monte Carlo/evolutionary algorithm scheme was applied to the analysis of the W L3-edge and Mn(Co) K-edges EXAFS spectra from multiferroic MnWO4 and Mn0.7Co0.3WO4. A 3D structural model, consistent with the experimental data, was obtained, and the influence of composition and temperature on the local structure of tungstates is discussed.