Atomistic simulation of SrTiO3(001) surface relaxation

The (001) surface relaxation of the cubic perovskite SrTiO3 crystal has been studied using the shell model. The positions of atoms in several surface layers embedded in the electrostatic field of the remainder of the crystal are calculated. We show that Ti4+, Sr2+ and O2- ions in six near-surface layers are displaced differently from their crystalline sites which leads to the creation of so-called surface rumpling, a dipole moment, and an electric field in the near-surface region. Calculated atomic displacements are compared with LEED experimental data

Thermodynamic stability of non-stoichiometric SrFeO 3-δ : a hybrid DFT study

SrFeO3-δ is mixed ionic-electronic conductor with complex magnetic structure which reveals also colossal magnetoresistance effect. This material and its solid solutions are attractive for various spintronic, catalytic and electrochemical applications, including cathodes for solid oxide fuel cells and permeation membranes. Its properties strongly depend on oxygen non-stoichiometry. Ab initio hybrid functional approach was applied here for a study of thermodynamic stability of a series of SrFeO3-δ compositions with several non-stoichiometries δ, ranging from 0 to 0.5 (SrFeO3 - SrFeO2.875 - SrFeO2.75 - SrFeO2.5) as the function of temperature and oxygen pressure. The results obtained by considering Fe as all-electron atom and within the effective core potential technique are compared. Based on our calculations, the phase diagrams were constructed allowing the determination of environmental conditions for the existence of stable phases. It is shown that (within an employed model) only the SrFeO2.5 phase appears to be stable. The stability region for this phase is re-drawn at the contour map of oxygen chemical potential, presented as a function of temperature and oxygen partial pressure. A similar analysis is also performed using experimental Gibbs energies of perovskite formation from the elements. The present modelling strongly suggests a considerable attraction between neutral oxygen vacancies. These vacancies are created during a series of above mentioned SrFeO3-δ mutual transformations accompanied by oxygen release.Latvian Council of Science LZP FLPP grant lzp-2018/1-0147; 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 CAMART

On the Way to Optoionics

Discussions with Michael Grätzel, Ursula Röthlisberger, Robert A. Evarestov and Bettina V. Lotsch are gratefully acknowledged.Based on the recent finding of significant ion conduction enhancement in iodide perovskites upon illumination, the potential of an emerging field ‘opto-ionics’ – that we define in parallelism to ‘opto-electronics’ – is explored. We emphasize that the major prerequisite is the identification of appropriate stable materials which can act as light-tunable electrolytes, permeation membranes, or electrodes. In this way, classic, but light-tunable electrochemical devices would be in reach. We also touch upon related issues such as sensing, switching, and catalysis, in which light effects on ionic charge carriers are also expected to be important.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 CAMART

First principles calculations on CeO2 doped with Tb3+ ions

This research was funded by the Latvian Council of Science (under the grant project lzp-2018/1-0147). Authors thank W. Chueh, J. Serra, R. Merkle, A. Popov for fruitful discussions.The atomic and electronic structure of CeO2 doped with Tb has been calculated from first principles with inclusion of strong correlation effects on the basis of Hubbard model (DFT + U). The two values of Hubbard U-parameter were applied separately on Ce and Tb ions, in order to treat correctly two oxidation states of Tb (3 + and 4+). Crystal structure distortion is also discussed for Tb3+ ions in ceria without oxygen vacancies. The corresponding total energy difference between the 3 + and 4 + states is very small and, thus, these states can co-exist without oxygen vacancy formation (unlike Gd doping). Multiple configurations have been obtained with localization of electrons on different number of cations, if the Tb ion has an oxygen vacancy nearby. A site symmetry approach has been successfully applied to identify the ground state configuration. Gibbs formation energy of oxygen vacancy due to Tb doping is reduced by almost a factor of four, in comparison with the pure CeO2. The dependence of Gibbs formation energy on the temperature and oxygen partial pressure is discussed. It has been also shown that the lowest formation energy for the small polaron occurs when the Ce3+ and Tb3+ ions are located as nearest neighbors to oxygen vacancy. The results obtained are compared with the existing literature data from the electrical conductivity and optical measurements.Latvian Council of Science grant project lzp-2018/1-0147; 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 CAMART

Kinetics of the electronic center annealing in Al2O3 crystals

Authors are greatly indebted to A. Ch. Lushchik, V. Kortov, M. Izerrouken and R.Vila for stimulating discussions. This work has been carried out within the framework of the Eurofusion Consortium and has received funding from the Euroatom 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. The calculations were performed using facilities of the Stuttgart Supercomputer Center (project DEFTD 12939 ).The experimental annealing kinetics of the primary electronic F, F+ centers and dimer F2 centers observed in Al2O3 produced under neutron irradiation were carefully analyzed. The developed theory takes into account the interstitial ion diffusion and recombination with immobile F-type and F2-centers, as well as mutual sequential transformation with temperature of three types of experimentally observed dimer centers which differ by net charges (0, +1, +2) with respect to the host crystalline sites. The relative initial concentrations of three types of F2 electronic defects before annealing are obtained, along with energy barriers between their ground states as well as the relaxation energies.Euroatom 2014–2018 agreement No 633053; 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 CAMART

Thermodynamics of ABO3-Type Perovskite Surfaces

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Kinetics of the electronic center annealing in Al2O3 crystals

Authors are greatly indebted to A. Ch. Lushchik, V. Kortov, M. Izerrouken and R.Vila for stimulating discussions. This work has been carried out within the framework of the Eurofusion Consortium and has received funding from the Euroatom 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. The calculations were performed using facilities of the Stuttgart Supercomputer Center (project DEFTD 12939 ).The experimental annealing kinetics of the primary electronic F, F+ centers and dimer F2 centers observed in Al2O3 produced under neutron irradiation were carefully analyzed. The developed theory takes into account the interstitial ion diffusion and recombination with immobile F-type and F2-centers, as well as mutual sequential transformation with temperature of three types of experimentally observed dimer centers which differ by net charges (0, +1, +2) with respect to the host crystalline sites. The relative initial concentrations of three types of F2 electronic defects before annealing are obtained, along with energy barriers between their ground states as well as the relaxation energies.Euroatom 2014–2018 agreement No 633053; 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 CAMART

Selective uptake and desorption of carbon dioxide in carbon honeycombs of different sizes

The EK research was performed in the Center of Excellence of the Institute of Solid State Physics, University of Latvia, supported through European Unions Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, Project CAMART2.Carbon honeycombs (CHs) are new carbon cellular structures, very promising in many respects, in particular, for high-capacity storage of various materials, especially in gaseous and liquid forms. In this study, we report a strong uptake of carbon dioxide kept inside carbon honeycomb matrices up to temperatures about three times higher as compared with CO2 desorption at ≈ 90 K from flat solid surfaces in vacuum where we conduct our high-energy electron diffraction experiments. Desorption of CO2 from CH matrices upon heating exhibits non-monotone behavior, which is ascribed to carbon dioxide release from CH channels of different sizes. It is shown that modeling of CO2 uptake, storage, and redistribution in the thin CH channels of certain types and orientations upon heating can explain experimental observations.--//-- This is an Open Access article N. V. Krainyukova, D. G. Diachenko, E. A. Kotomin; Selective uptake and desorption of carbon dioxide in carbon honeycombs of different sizes. Low Temp. Phys. 1 January 2024; 50 (1): 97–102. https://doi.org/10.1063/10.0023898 published under the CC BY licence.The EK research was performed in the Center of Excellence of the Institute of Solid State Physics, University of Latvia, supported through European Unions Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, Project CAMART2