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Triple VTe2/graphene/VTe2 heterostructures as perspective magnetic tunnel junctions / L. V. Begunovich, A. V. Kuklin, M. A. Visotin [et al.] // Appl. Surf. Sci. - 2020. - Vol. 510. - Ст. 145315, DOI 10.1016/j.apsusc.2020.145315. - Cited References: 67. - This work was supported by the government contract of the Ministry of Science and Higher Education of the Russian Federation to Siberian Federal University (Grant No. 16.1455.2017/PCh ) and Russian Foundation for Basic Research , Government of Krasnoyarsk Territory , Krasnoyarsk Regional Fund of Science to the research project: “Quantum chemical modeling of Bychkov-Rashba interfaces based on transition metal compounds and nanoscaled organic fragments”. P.V.A. and A.V.K. gratefully acknowledges the financial support of National Research Foundation of Republic of Korea for support under Grant No. NRF-2017R1A2B4004440 . A.V.K. also acknowledges the US Air Force Office of Scientific Research (contract FA-9550-18-1-0032) for support. The authors would like to thank Information Technology Center, Novosibirsk State University, Institute of Computational Modelling of SB RAS, Krasnoyarsk for providing the access to supercomputer facilities, and Irkutsk Supercomputer Center of SB RAS for providing the access to HPC-cluster “Akademik V.M. Matrosov” (Irkutsk Supercomputer Center of SB RAS, Irkutsk: ISDCT SB RAS; http://hpc.icc.ru, accessed 13.05.2019 ) . - ISSN 0169-4332
Кл.слова (ненормированные):
Magnetic tunnel junction -- Vanadium ditelluride monolayer -- Transition metal dichalcogenides -- Graphene -- Density functional theory
Аннотация: New perspective 1.4 nm thick spin-polarized triple heterostructures based on graphene sandwiched between two vanadium ditelluride monolayers (VTe2/graphene/VTe2) were studied using ab initio DFT technique. Both possible trigonal prismatic (H-VTe2) and octahedral (T-VTe2) VTe2 phases were considered to design and study graphene-based heterostructures. It was shown that the interaction with graphene changes the electronic structure of 2D T-VTe2 from metallic to half-metallic, making T phase perspective to be used for magnetic tunnel junctions. The electronic subsystem of graphene fragment is slightly hole doped. Calculated tunnel magnetoresistance ratio for the favorable heterostructure configuration estimated within the Julliere model is 220%, which opens a way to use VTe2/graphene/VTe2 as prospective magnetic tunnel junction in novel spintronic nanodevices based on tunnel magnetic resistance and spin transfer torque effects.

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Держатели документа:
Siberian Federal University, 79 Svobodny Av., Krasnoyarsk, 660041, Russian Federation
Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, Royal Institute of Technology, Stockholm, SE-10691, Sweden
Kirensky Institute of Physics SB RAS, 50-38 Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Department of Chemistry, Kyungpook National University, 80 Daehakro, Bukgu, Daegu, 41566, South Korea

Доп.точки доступа:
Begunovich, L. V.; Kuklin, A. V.; Visotin, M. A.; Высотин, Максим Александрович; Kuzubov, A. A.; Tomilin, F. N.; Томилин, Феликс Николаевич; Tarasov, A. S.; Тарасов, Антон Сергеевич; Mikhalev, Y. G.; Avramov, P. V.
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    Oreshonkov, A. S.
    Raman spectroscopy of Janus MoSSe monolayer polymorph modifications using density functional theory / A. S. Oreshonkov, E. V. Sukhanova, Z. I. Popov // Materials. - 2022. - Vol. 15, Is. 11. - Ст. 3988, DOI 10.3390/ma15113988. - Cited References: 45. - This research was funded by Russian Science Foundation, grant number 21-73-20183 . - ISSN 1996-1944
   Перевод заглавия: Спектроскопия комбинационного рассеяния света полиморфных модицикаций монослоёв MoSSe со структурой типа "Янус". Исследование в рамках теории функционала плотности
Кл.слова (ненормированные):
MoSSe -- dichalcogenides -- Janus structure -- Raman -- polymorph -- monolayer -- DFT
Аннотация: Two-dimensional transition metal dichalcogenides (TMDs) with Janus structures are at-tracting increasing attention due to their emerging superior properties in breaking vertical mirror symmetry when compared to conventional TMDs, which can be beneficial in fields such as piezoe-lectricity and photocatalysis. The structural investigations of such materials, along with other 2D materials, can be successfully carried out using the Raman spectroscopy method. One of the key elements in such research is the theoretical spectrum, which may assist in the interpretation of experimental data. In this work, the simulated Raman spectrum of 1H-MoSSe and the predicted Raman spectra for 1T, 1T’, and 1H’ polymorph modifications of MoSSe monolayers were characterized in detail with DFT calculations. The interpretation of spectral profiles was made based on the analysis of the lattice dynamics and partial phonon density of states. The presented theoretical data open the possibility of an accurate study of MoSSe polymorphs, including the control of the synthesized material quality and the characterization of samples containing a mixture of polymorphs.

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Держатели документа:
Laboratory of Acoustic Microscopy, Emanuel Institute of Biochemical Physics of Russian Academy of Sciences, Moscow, 119334, Russian Federation
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
School of Engineering and Construction, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Sukhanova, E. V.; Popov, Z. I.; Орешонков, Александр Сергеевич
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Novel Janus 2D structures of XMoY (X, Y = O, S, Se, Te) composition for solar hydrogen production / E. V. Sukhanova, N. Sagatov, A. S. Oreshonkov [и др.] // Int. J. Hydrog. Energy. - 2023. - Vol. 48, Is. 38. - P. 14226-14237, DOI 10.1016/j.ijhydene.2022.12.286. - Cited References: 97. - The authors acknowledge financial support from Russian Science Foundation (№ 21-73-20183). The authors are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences and to the Information Technology Centre of Novosibirsk State University for providing access to the cluster computational resources . - ISSN 0360-3199. - ISSN 1879-3487
Кл.слова (ненормированные):
Photocatalytic water splitting -- Novel materials -- Transition metal dichalcogenides -- H2 generation
Аннотация: The successful fabrication of H-phase Janus transition metal dichalcogenides (TMDs) has received considerable interest due to its great potential in photocatalytic applications. Here, new A′-XMoY (X/Y = O, S, Se, Te) Janus-type structures belonging to the family of TMDs were theoretically investigated for the first time in terms of photocatalytic water splitting via DFT calculations. For all compounds, the Raman spectra were calculated. The SMoO, SeMoO, SMoSe, SMoTe and SeMoTe compounds are dynamically stable and are semiconductors. Among all considered structures SMoTe is the most promising candidate for solar hydrogen production because valence and conduction bands perfectly engulf the redox potentials of water at both neutral and acidic media, opposite to SMoSe, SMoO, SeMoO suitable only in the acidic media, and SeMoTe – in the neutral media. Moreover, A′-SMoTe demonstrates the outstanding values of the solar-to-hydrogen (STH) conversion efficiencies of 54.0 and 67.1 for neutral and acidic media.

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Держатели документа:
Emanuel Institute of Biochemical Physics of Russian Academy of Sciences, 119334 Moscow, Russia
Sobolev Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, prosp. acad. Koptyuga 3, 630090 Novosibirsk, Russia
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
School of Engineering and Construction, Siberian Federal University, 660041 Krasnoyarsk, Russia
Novosibirsk State University, Pirogova 2, 630090 Novosibirsk, Russia

Доп.точки доступа:
Sukhanova, E.V.; Sagatov, N.; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Gavryushkin, P.N.; Popov, Z.I.
}
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Electron transition in intercalated disulfide CuCrS2 / G. M. Abramova [et al.] // Phys. Solid State. - 2004. - Vol. 46, Is. 12. - P. 2225-2228, DOI 10.1134/1.1841385. - Cited References: 12 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
METAL DICHALCOGENIDES
MAGNETIC-PROPERTIES
Аннотация: Electrical, resonant, and magnetic properties of intercalated copper chromium disulfide CuCrS2 are studied. It is established that CuCrS2 is an antiferromagnetic semiconductor with Neel temperature T-N = 40.7 K and an effective magnetic moment of 4.3mu(B). Anomalies in the electrical, magnetic, and resonant properties of CuCrS2 are found at T-c = 110 K, which suggest an electron transition accompanied by alteration of the valences of the 3d-metal ions. (C) 2004 MAIK "Nauka/Interperiodica".

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Держатели документа:
Krasnoyarsk State Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Bashkortostan State Univ, Ufa 450074, Bashkortostan, Russia
ИФ СО РАН
Krasnoyarsk State University, pr. Svobodnyi 79, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, Akademgorodok, 660036, Russian Federation
Bashkortostan State University, ul. Frunze 32, Ufa, Bashkortostan, 450074, Russian Federation

Доп.точки доступа:
Abramova, G. M.; Абрамова, Галина Михайловна; Vorotynov, A. M.; Воротынов, Александр Михайлович; Petrakovskii, G. A.; Петраковский, Герман Антонович; Kiselev, N. I.; Velikanov, D. A.; Великанов, Дмитрий Анатольевич; Bovina, A. F.; Бовина, Ася Федоровна; Al'mukhametov, R. F.; Yakshibaev, R. A.; Gabitov, E. V.
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Two-dimensional hexagonal CrN with promising magnetic and optical properties: A theoretical prediction / A. V. Kuklin [et al.] // Nanoscale. - 2017. - Vol. 9, Is. 2. - P. 621-630, DOI 10.1039/c6nr07790k. - Cited References: 76. - We acknowledge the Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; the Institute of Computational Modeling of SB RAS, Krasnoyarsk; the Joint Supercomputer Center of RAS, Moscow; and the ICC of Novosibirsk State University for providing the computing resources. This work was supported by the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1500.2014/K). P. V. A. acknowledges the Kyungpook National University Research Fund, 2014. N. S. M. acknowledges the Russian Foundation for Basic Research (RFBR 16-32-60003 mol_a_dk). . - ISSN 2040-3364
Кл.слова (ненормированные):
Boron nitride -- Calculations -- Energy gap -- Ferromagnetic materials -- Ferromagnetism -- Graphene -- Magnetism -- Metals -- Transition metals -- Transparency -- Dielectric functions -- Ferromagnetic orderings -- First-principles calculation -- Half-metallic properties -- Magnetic and optical properties -- Optical transparency -- Spintronics application -- Transition metal dichalcogenides -- Optical properties
Аннотация: Half-metallic ferromagnetic materials with planar forms are promising for spintronics applications. A wide range of 2D lattices like graphene, h-BN, transition metal dichalcogenides, etc. are non-magnetic or weakly magnetic. Using first principles calculations, the existence of graphene-like hexagonal chromium nitride (h-CrN) with an almost flat atomically thin structure is predicted. We find that freestanding h-CrN has a 100% spin-polarized half-metallic nature with possible ferromagnetic ordering and a high rate of optical transparency. As a possible method for stabilization and synthesis, deposition of h-CrN on 2D MoSe2 or on MoS2 is proposed. The formation of composites retains the half-metallic properties and leads to the reduction of spin-down band gaps to 1.43 and 1.71 eV for energetically favorable h-CrN/MoSe2 and h-CrN/MoS2 configurations, respectively. Calculation of the dielectric functions of h-CrN, h-CrN/MoSe2 and h-CrN/MoS2 exhibit the high transparency of all three low-dimensional nanomaterials. The honeycomb CrN may be considered as a promising fundamental 2D material for a variety of potential applications of critical importance. © The Royal Society of Chemistry 2017.

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Держатели документа:
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
Department of Chemistry, Kyungpook National University, 80 Daehakro Bukgu, Daegu, South Korea
L.V. Kirensky Institute of Physics, 50/38 Akademgorodok, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kuklin, A. V.; Куклин, Артем Валентинович; Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Mikhaleva, N. S.; Tomilin, F. N.; Томилин, Феликс Николаевич; Lee, H.; Avramov, P. V.
}
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Mikhaleva, N. S.
Theoretical investigation of NiI2 based bilayer heterostructures / N. S. Mikhaleva, M. A. Visotin, Z. I. Popov // Key Eng. Mater. - 2019. - Vol. 806 KEM. - P. 10-16, DOI 10.4028/www.scientific.net/KEM.806.10. - Cited References: 38. - N. S. M. acknowledges the financial support of the RFBR project No. 16-32-60003 mol_a_dk.
Кл.слова (ненормированные):
2D semiconductors -- Ab initio calculations -- Heterostructures -- NiI2 -- Transition metal dichalcogenides
Аннотация: The electronic structure of nickel iodide monolayer in NiI2/ScX2 (X = S, Se and Te) and NiI2/NiTe2 heterostructures was investigated by density functional theory (DFT). The spin-asymmetric semiconducting behavior of NiI2 monolayer in these interfaces was observed. The width of the band gap of the NiI2 monolayer practically does not change in heterostructures and remains at the level of 1.7 and 3.0 eV for minor and major spin channels, respectively. The NiI2 layer can be p-doped by stacking with ScX2 dichalcogenides. On the contrary, charge transfer (~0.01 |e| per f.u.) from NiTe2 leads to n-doping of NiI2. As a result, the Fermi level shifts up to the area of NiI2 conduction band with spin down carriers only, which gives prospects of using this material in spin filter applications. The electronic structure of NiI2/ScTe2 under isotropic deformation in the plane remains the same under tension and compression within 5%, except for a small change in the band gap in the composite layers of NiI2 within 25%. This allows one to conclude about the stability of the electronic properties under deformations, which gives possibility to use the heterostructures in flexible electronics devices. © 2019 Trans Tech Publications Ltd, Switzerland

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Держатели документа:
Siberian Federal University, av. Svobodny 79, Krasnoyarsk, 660041, Russian Federation
L.V. Kirensky Institute of Physics, Akademgorodok 50, Krasnoyarsk, 660036, Russian Federation
National University of Science and Technology “MISiS”, Leninsky pr. 4, Moscow, 119049, Russian Federation

Доп.точки доступа:
Visotin, M. A.; Высотин, Максим Александрович; Popov, Z. I.; Попов, Захар Иванович; Asian School-Conference on Physics and Technology of Nanostructured Materials(4 ; 2018 ; Sept. ; 23-28 ; Vladivostok)
}
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