Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Dmitry Bocharov"'
Autor:
Myron Ya. Rudysh, Anatolii O. Fedorchuk, Mikhail G. Brik, Jurij Grechenkov, Dmitry Bocharov, Sergei Piskunov, Anatoli I. Popov, Michal Piasecki
Publikováno v:
Materials, Vol 16, Iss 21, p 7017 (2023)
The aim of this study is to comprehensively examine the structural composition and properties of the AgAlS2 crystal during its high-pressure phase. This analysis delves into the second coordination environment of the crystal structure and elucidates
Externí odkaz:
https://doaj.org/article/9a938998a2cd4edd9dbd9c20588c1c0f
Autor:
Jurij Grechenkov, Aleksejs Gopejenko, Dmitry Bocharov, Inta Isakoviča, Anatoli I. Popov, Mikhail G. Brik, Sergei Piskunov
Publikováno v:
Energies, Vol 16, Iss 12, p 4823 (2023)
Chalcopyrites are ternary semiconductor compounds with successful applications in photovoltaics. Certain chalcopyrites are well researched, yet others remain understudied despite showing promise. In this study, we use ab initio methods to study CuGaS
Externí odkaz:
https://doaj.org/article/16a611c55de04e799aae885e8ac9d5a6
Autor:
Yin-Pai Lin, Boris Polyakov, Edgars Butanovs, Aleksandr A. Popov, Maksim Sokolov, Dmitry Bocharov, Sergei Piskunov
Publikováno v:
Energies, Vol 15, Iss 1, p 150 (2021)
Transition metal dichalcogenide (TMD) MoS2 and WS2 monolayers (MLs) deposited atop of crystalline zinc oxide (ZnO) and graphene-like ZnO (g-ZnO) substrates have been investigated by means of density functional theory (DFT) using PBE and GLLBSC exchan
Externí odkaz:
https://doaj.org/article/95192ce5b05a4ad285b25fad7b248d32
Autor:
Piskunov, Jurij Grechenkov, Aleksejs Gopejenko, Dmitry Bocharov, Inta Isakoviča, Anatoli I. Popov, Mikhail G. Brik, Sergei
Publikováno v:
Energies; Volume 16; Issue 12; Pages: 4823
Chalcopyrites are ternary semiconductor compounds with successful applications in photovoltaics. Certain chalcopyrites are well researched, yet others remain understudied despite showing promise. In this study, we use ab initio methods to study CuGaS
Autor:
Yin-Pai Lin, Boris Polyakov, Edgars Butanovs, Aleksandr A. Popov, Maksim Sokolov, Dmitry Bocharov, Sergei Piskunov
Publikováno v:
Energies
Energies, Vol 15, Iss 150, p 150 (2022)
Energies; Volume 15; Issue 1; Pages: 150
Energies, Vol 15, Iss 150, p 150 (2022)
Energies; Volume 15; Issue 1; Pages: 150
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
Machine-learning potentials for materials, namely the moment tensor potentials (MTPs), were validated using experimental EXAFS spectra for the first time. The MTPs for four metals (bcc W and Mo, fcc Cu and Ni) were obtained by the active learning alg
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7696f06dcd022f11f0aae7d9455d7e8e
Publikováno v:
Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques. 11:78-86
Titanium dioxide nanotubes (NTs) built from various initial 2D models of TiO2 (a promising catalyst for water splitting) are investigated via density functional theory using the B3LYP hybrid exchange-correlation functional in the localized basis set
Autor:
Oleg Lisovski, Sergei Piskunov, Eckhard Spohr, Michael Wessel, Andrei Chesnokov, Dmitry Bocharov, Yuri F. Zhukovskii
TiO 2 (titania) is one of the promising materials for photocatalytic applications. In this paper we report on recently obtained theoretical results for N and S doped, as well as N+S co-doped 6-layer (101) anatase nanotube (NT). First principles calcu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f307635329c25130aee16b017e610b16
https://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&origin=inward&scp=84958965341
https://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&origin=inward&scp=84958965341
Autor:
Yuri F. Zhukovskii, Michael Wessel, Andrei Chesnokov, Dmitry Bocharov, Sergei Piskunov, Oleg Lisovski, Eckhard Spohr
In this paper we present the results of quantum chemical modeling for energetically stable anatase (001) TiO2 nanotubes, undoped, doped, and codoped with N and S atoms. We calculate the electronic structure of one-dimensional (1D) nanotubes and zero-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43a8335f2790c36417e476cc77295ac4
The uranium mononitride (UN) is a material considered as a promising candidate for Generation-IV nuclear reactor fuels. Unfortunately, oxygen in air affects UN fuel performance and stability. Therefore, it is necessary to understand the mechanism of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12e1fb202fd037cd1b6cf0768dc74412
http://arxiv.org/abs/1211.5693
http://arxiv.org/abs/1211.5693