Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy
Wurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the c axis, which affects its lattice dynamics and represents a difficulty for its accurate description using classical models of interatomic interactions. In this study, ab initio molecular dynamics (AIMD) was employed to simulate a bulk w-ZnO phase in the NpT ensemble in the high-temperature range from 300 K to 1200 K. The results of the simulations were validated by comparison with the experimental Zn K-edge extended X-ray absorption fine structure (EXAFS) spectra and known diffraction data. AIMD NpT simulations reproduced well the thermal expansion of the lattice, and the pronounced …
In Situ Study of Zinc Peroxide Decomposition to Zinc Oxide by X‐Ray Absorption Spectroscopy and Reverse Monte Carlo Simulations
The authors wish to thank Dr. R. Kalendarev for the synthesis of ZnO2 sample. A.K. would like to thank the financial support of the ERDF Project No. 1.1.1.1/20/A/060. The experiment at the MAX IV synchrotron was performed within the project 20190823. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union's Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2.
Luminescence and vacuum ultraviolet excitation spectroscopy of cerium doped Gd3Ga3Al2O12 single crystalline scintillators under synchrotron radiation excitations
Authors gratefully acknowledge the financial support from the Latvian Science Council grant LZP-2018/2-0358 . The research leading to this result has been supported by the project CALIPSO plus under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON2020 . The work of A.P.K. was supported by the Ministry of Science and Higher Education of the Russian Federation , state contracts No. 11.6181.2017/ITR .
Exciton interaction with Ce3+ and Ce4+ ions in (LuGd)3(Ga,Al)5O12 ceramics
The authors acknowledge the expert help of the staff of MAX IV Laboratory. 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. I.V. acknowledges the support of Russian Foundation for Basic Research # 20-52-S52001.
Local electronic structure rearrangements and strong anharmonicity in YH3 under pressures up to 180 GPa
The authors acknowledge the ESRF program committee (Grenoble, France) for the opportunity to perform XAFS and XRD measurements. We are grateful to Prof. Dr Marek Tkacz from the Institute of Physical Chemistry, PAS Kasprzaka 44/52, 01-224 Warsaw, Poland, for high quality YH3 samples and to Dr. José A. Flores-Livas for a fruitful discussion. A.P.M. and A.A.I. acknowledge the Russian Foundation for the Basic Research (grant No 18-02-40001_mega) for financial support. J.P., A.K., and I.P. would like to thank the support of the Latvian Council of Science project No. lzp-2018/2-0353. ISSP UL acknowledge the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-20l 6-2017-TeamingPh…