Search results for "First principles calculations"
showing 6 items of 6 documents
First principles simulations on migration paths of oxygen interstitials in magnesium aluminate spinel
2018
This study has been carried out within the framework of the EURO fusion Consortium and has been provided funding from the Euratom research and training program 2014–2018 under grant agreement No. 633053. The authors are indebted to A.I. Popov, A.C. Lushchik and R. Vila for stimulating discussions. Technical assistance from O. Lisovski is appreciated too. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Calculations have been performed using Marconi supercomputer system based in Italy at CINECA Supercomputing Centre.
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations
2020
The authors acknowledge the assistance of the University Computer Center of Saint‐Petersburg State University in the accomplishment of high‐performance computations. A.K. is grateful to the Latvian Council of Science project no. lzp‐2018/2‐0353 for financial support.
First principles calculations of oxygen reduction reaction at fuel cell cathodes
2020
This study was partly supported by M-ERA-NET project SunToChem (EK, YM). The computer resources were provided by Stuttgart Super-computing Center (Project DEFTD 12939). Authors thank E. Heifets, M. M. Kuklja, M. Arrigoni, D. Morgan, R. Evarestov, and D. Gryaznov for fruitful discussions.
Oxygen evolution reaction on a N-doped Co0.5-terminated Co3O4 (001) surface
2020
The project AP05131211 “First principles investigation on catalytic properties of N-doped Co3O4.” was funded by the Ministry of Education and Science of the Republic of Kazakhstan. The work was partly supported by COST (European Cooperation in science and Technology) Action 18234 (YM and EK). The work of T. Inerbaev was performed under the state assignment of Sobolev Institute of Geology and Mineralogy Siberian Branch of the Russian Academy of Sciences. YM and EK thank Sun-to-Chem project of ERA Net.
Use of site symmetry in supercell models of defective crystals: Polarons in CeO2
2017
The authors thank R. Merkle and G. W. Watson for stimulating discussions. E. K. also acknowledges partial financial support from the Russian Science Foundation for the study of charged defects under the project 14-43-00052. A. C. also acknowledges financial support from the University of Latvia Foundation (Arnis Riekstins's "MikroTik" donation). E. K. and D. G. express their gratitude to the High Performance Computer Centre in Stuttgart (HLRS, project DEFTD 12939) for the provided computer facilities whereas R. A. E. thanks the St. Petersburg State University Computer Center for assistance in high-performance calculations.
Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations
2018
This study has been carried out within the framework of the EUROfusion Consortium and has been provided funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The authors are indebted to E.A. Kotomin, A.I. Popov and R. Vila for stimulating discussions. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Calculations have been performed using both the Marconi supercomputer system at the Computational Simulation Centre (Italy) and the Computer Center of St. Petersburg State University.