Excited States Calculations of MoS2@ZnO and WS2@ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications
This research was funded by the Latvian Scientific Council grant LZP-2018/2-0083. Institute of Solid State Physics, University of Latvia, as the Center of Excellence, has received funding from the European Union's Horizon 2020 Framework Program H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART2.
Sr Doping and Oxygen Vacancy Formation in La1−xSrxScO3−δ Solid Solutions: Computational Modelling
The study was performed with the financial support from the Latvian Council of Science under the grant agreement LZP-2020/2-0009. Calculations were performed at the HLRS, University of Stuttgart, within the project 12939 DEFTD. The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Frame-work Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2.
Ab initio modelling of the initial stages of the ODS particle formation process
Abstract Oxide-Dispersion Strengthened (ODS) steels with Y2O3 nanoparticles are promising structural materials for fision and future fusion reactors. A large number of experimental as well as theoretical studies provided valuable information on the ODS particle formation process. However, some important details of this process still remain unexplained. We present the results of ab initio VASP calculations of the initial steps of the ODS particle formation. At these steps Y solute atoms are stabilized in the Fe lattice by vacancies, which create a basis for the future growth of Y2O3-particle. Interaction of multiple vacancies and solution Y and O atoms has been studied in various combination…
Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study.
The study was performed with the financial support from the Latvian Council of Science under the grant agreement LZP-2020/2-0009. Calculations were performed at the HLRS, University of Stuttgart, within the project 12939 DEFTD. The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Frame-work Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2.
Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice
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 authors are indebted to A. Möslang and P. V. Vladimirov for stimulating discussions. The views and opinions expressed herein do not necessarily reflect those of the European Commission.
Water Splitting on Multifaceted SrTiO3 Nanocrystals: Calculations of Raman Vibrational Spectrum
The financial support of M-ERA.net SunToChem project is greatly acknowledged by L.L.R. and Y.A.M. This paper is partly based upon COST (European Cooperation in Science and Technology) Action 18234 Short Term Scientific Mission. The support is greatly acknowledged by E.K. and V.K. The Institute of Solid State Physics, University of Latvia (Latvia) as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Frame-work Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2. The computer resources were provided by the Stuttgart Supercomputing Center (HLRS project DEFTD 12939) and Latvian Super Cluster (LASC).