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    Complex of ceftriaxone with Mg(II): Synthesis, structure, spectral and antibacterial properties / G. V. Novikova, D. I. Tsyplenkova, A. A. Kuzubov [et al.] // J. Sib. Fed. Univ. Chem. - 2023. - Vol. 16, Is. 1. - P. 5-15 ; Журн. СФУ. Химия. - Cited References: 28. - The research was funded by RFBR, Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science, project number 20–43–240007 . - ISSN 1998-2836. - ISSN 2313-6049
   Перевод заглавия: Комплекс цефтриаксона с Mg(II): синтез, структура, спектральные и антибактериальные свойства
Кл.слова (ненормированные):
cephalosporin antibiotic -- ceftriaxone -- magnesium -- density functional theory -- molecular spectroscopy -- antibacterial screening -- цефалоспориновые антибиотики -- цефтриаксон -- магний -- теория функционала плотности -- молекулярная спектроскопия -- антибактериальный скрининг
Аннотация: Magnesium complex of ceftriaxone was obtained and characterized by atomic-emission and elemental analysis, TGA, FTIR and Raman spectroscopy, X-ray diffraction and density functional theory calculations. Ceftriaxone was coordinated to the magnesium ion by the oxygen of the triazine cycle in the 6th position, the nitrogen of the amine group of the thiazole ring, and oxygen atoms of the lactam carbonyl and carboxylate groups. The disodium salt of ceftriaxone and magnesium complex were screened for antibacterial activity against Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa.
Получен и охарактеризован магниевый комплекс цефтриаксона методами атомно-эмиссионного и элементного анализов, ТГА, ИК- и КР‑спектроскопии, РФА и расчетов теории функционала плотности. Цефтриаксон координируется к иону магния через кислород триазинового цикла в шестом положении, азот аминогруппы тиазольного цикла и атомы кислорода карбоксильной и лактамной групп. Динатриевая соль цефтриаксона и комплекс магния были исследованы на антибактериальную активность в отношении Staphylococcus aureus, Escherichia coli и Pseudomonas aeruginosa.

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Держатели документа:
Siberian Federal University, Krasnoyarsk, Russian Federation
L.V. Kirensky Institute of Physics SB RAS Federal Research Center "Krasnoyarsk Science Center SB RAS", Krasnoyarsk, Russian Federation
Scientific Research Institute of Medical Problems of the North Federal Research Center “Krasnoyarsk Scientific Center of the SB RAS”, Krasnoyarsk, Russian Federation
Institute of Chemistry and Chemical Technology SB RAS Federal Research Center "Krasnoyarsk Scientific Center of the SB RAS", Krasnoyarsk, Russian Federation

Доп.точки доступа:
Novikova, G. V.; Tsyplenkova, D. I.; Kuzubov, A. A.; Кузубов, Александр Александрович; Kolenchukova, O. A.; Samoilo, A. S.; Vorobyev, S. A.

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Theoretical investigation of the prospect to tailor ZnO electronic properties with VP thin films / A. S. Kholtobina, E. A. Kovaleva, J. Melchakova [et al.] // Nanomaterials. - 2021. - Vol. 11, Is. 6. - Ст. 1412, DOI 10.3390/nano11061412. - Cited References: 75. - This research was funded by the Russian Science Foundation, grant number 20-73-00179. The authors would like to thank the Information Technology Centre, Novosibirsk State University for providing access to their supercomputers . - ISSN 2079-4991
Кл.слова (ненормированные):
ZnO -- vanadium phosphide -- thin films -- nanocomposite -- photocatalysts -- density functional theory
Аннотация: The atomic and electronic structure of vanadium phosphide one-to four-atomic-layer thin films and their composites with zinc oxide substrate are modelled by means of quantum chemistry. Favorable vanadium phosphide to ZnO orientation is defined and found to remain the same for all the structures under consideration. The electronic structure of the composites is analyzed in detail. The features of the charge and spin density distribution are discussed.

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Держатели документа:
Materials Science and Engineering, Industrial Engineering & Management School, KTH Royal Institute of Technology, Brinellvagen 23, Stockholm, 11428, Sweden
Kirensky Institute of Physics, Federal Research Center KSC Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, bld. 38, Krasnoyarsk, 660036, Russian Federation
Faculty of Physics, Tomsk State University, 36 Lenin Ave, Tomsk, 634050, Russian Federation

Доп.точки доступа:
Kholtobina, A. S.; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Melchakova, J.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Kuzubov, A. A.; Кузубов, Александр Александрович
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    Potential energy surfaces of adsorption and migration of transition metal atoms on nanoporus materials: The case of nanoporus bigraphene and G-C3N4 / I. Melchakova, K. M. Nikolaeva, E. A. Kovaleva [et al.] // Appl. Surf. Sci. - 2021. - Vol. 540. - Ст. 148223, DOI 10.1016/j.apsusc.2020.148223. - Cited References: 39. - The authors would like to thank Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; and Information Technology Centre, Novosibirsk State University for providing the access to their supercomputers. Publication was supported by Project FSWM-2020-0033 of Russian Ministry of Science and Education . - ISSN 0169-4332
   Перевод заглавия: Поверхностная потенциальная энергия адсорбции и миграции атомов переходных металлов на нанопористых материалах: случай нанопористого биграфена и G-C3N4
Кл.слова (ненормированные):
Bigraphene -- g-C3N4 -- Transition metal -- Adsorption -- Migration
Аннотация: First-row transition metal (TM) atoms adsorption and migration on nanoporus 2D materials like bigraphene with double vacancies and g-C3N4 as the active sites for TM nanocluster's growth was studied within the framework of density functional theory. Both thermodynamic and kinetic aspects of composite synthesis were discussed. It was found that potential barriers of adatom's migration from bigraphene's outer surface to the interlayer space through the double vacancy are rather low values. High potential barriers of TM migration along the carbon plane prevents TM clusterization due to enhanced chemical activity of double vacancies which gives a possibility to capture the surface adatoms. As was shown for the monolayer graphene, the decrease of vacancies concentration reduces the barrier of adatom migration along the surface while the second graphene sheet in bigraphene stabilizes the structure. The behavior of TM-atom regarding g-CN2 and g-CN1 nanosheets was investigated. Potential energy surfaces were obtained and discussed. The migration barriers were found surmountable that means high probability of migration of TM adatoms to global minima and formation of TM vacancies. Comparison of barriers values with Boltzmann factor demonstrated that just standalone temperature fluctuations cannot initiate structural transitions. The properties of designed structures can be of interest of catalysts and biosensors for biomedical applications.

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Держатели документа:
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, 41566, South Korea
Siberian Federal University, 79 Svobodny Pr., Krasnoyarsk, 660041, Russian Federation
Tomsk State University, 36 Lenin Ave., Tomsk, 634050, Russian Federation
Kirensky Institute of Physics, FRC KSC SB RAS, 50 Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Melchakova, I.; Nikolaeva, K. M.; Kovaleva, E. A.; Tomilin, F. N.; Томилин, Феликс Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Tchaikovskaya, O. N.; Avramov, P. V.; Kuzubov, A. A.
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    Complex of Ca(II) with ceftriaxone: Synthesis, structure, spectral and antibacterial properties / G. V. Novikova, D. I. Tsyplenkova, A. A. Kuzubov [и др.] // J. Sib. Fed. Univ. Chem. - 2021. - Vol. 14, Is. 3. - P. 290-301 ; Журн. СФУ. Химия, DOI 10.17516/1998-2836-0238. - Cited References: 39. - The research was funded by RFBR, Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science, project number 20-43-240007 . - ISSN 1998-2836. - ISSN 2313-6049
   Перевод заглавия: Комплекс Ca(II) с цефтриаксоном: синтез, структура, спектральные и антибактериальные свойства

РУБ Chemistry, Multidisciplinary
Рубрики:
BASIS-SETS
   ALGORITHM
   1ST-ROW
   CALCIUM
Кл.слова (ненормированные):
ceftriaxone -- calcium -- DFT -- IR spectroscopy -- luminescence properties -- antibacterial screening -- цефтриаксон -- кальций -- теория функционала плотности -- ИК-спектроскопия -- люминесцентные свойства -- антибактериальный скрининг
Аннотация: The calcium complex of ceftriaxone was synthesized and characterized by elemental, atomic-emission analysis, TGA, IR spectroscopy and density functional theory calculations. The luminescence and antibacterial properties of the ceftriaxone disodium and calcium complex wcrc investigated. Ca(II) complex was obtained in a crystalline form, cell parameters of the compound were determined. Ceftriaxone was coordinated to the calcium ion by the oxygen of the triazine cycle in the 6th position, the nitrogen of the amine group of the thiazole ring, and the oxygens of the lactam carbonyl and carboxylate groups. The complex of Ca(II) with ceftriaxone was screened for antibacterial activity against Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa, and the results were compared with the activity of ceftriaxone disodium salt.
Кальциевый комплекс цефтриаксона был синтезирован и охарактеризован с помощью элементного, атомно-эмиссионного анализа, ТГА, ИК‑спектроскопии и расчетов теории функционала плотности. Исследованы люминесцентные и антибактериальные свойства динатриевой соли цефтриаксона и комплекса цефтриаксона с кальцием. Комплекс Ca(II) получен в кристаллическом виде, определены параметры кристаллической решетки соединения. Цефтриаксон координировался к иону кальция через атом кислорода триазинового цикла в 6-м положении, атом азота аминогруппы тиазольного кольца и атомами кислорода карбонильной и карбоксилатной групп. Комплекс Са(II) с цефтриаксоном обладает антибактериальной активностью против Staphylococcus aureus, Escherichia coli и Pseudomonas aeruginosa, полученные результаты сравнивали с активностью динатриевой соли цефтриаксона.

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Держатели документа:
Siberian Fed Univ, Sch Nonferrous Met & Mat Sci, Krasnoyarsk, Russia.
FRC Krasnoyarsk Sci Ctr SB RAS, LV Kirensky Inst Phys SB RAS, Krasnoyarsk, Russia.
FRC Krasnoyarsk Sci Ctr SB RAS, Sci Res Inst Med Problems North, Krasnoyarsk, Russia.
FRC Krasnoyarsk Sci Ctr SB RAS, Inst Chem & Chem Technol SB RAS, Krasnoyarsk, Russia.

Доп.точки доступа:
Novikova, Galina, V; Tsyplenkova, Darya, I; Kuzubov, A. A.; Кузубов, Александр Александрович; Kolenchukova, Oksana A.; Samoilo, Alexander S.; Vorobyev, Sergey A.; RFBR, Krasnoyarsk Territory; Krasnoyarsk Regional Fund of Science [20-43-240007]

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External electric field effect on electronic properties and charge transfer in CoI2/NiI2 spinterface / I. Melchakova [et al.] // Int. J. Quantum Chem. - 2020. - Vol. 120, Is. 3. - Ст. e26092, DOI 10.1002/qua.26092. - Cited References: 27. - Ministry of Education and Science of the Russian Federation, Grant/Award Number: 16.1455.2017/PCh; National Research Foundation of Korea, Grant/Award Number: NRF-2017R1A2B4004440; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science, Grant/Award Number: 18-43-243011 . - ISSN 0020-7608. - ISSN 1097-461X

РУБ Chemistry, Physical + Mathematics, Interdisciplinary Applications + Quantum Science & Technology + Physics, Atomic, Molecular & Chemical
Рубрики:
MAGNETIC-PROPERTIES
METAL
EDGE
Кл.слова (ненормированные):
DFT -- electric field -- Hubbard correction -- spintronics -- transition metal dihalides
Аннотация: Electronic structure and spin-related properties of CoI2/NiI2 heterostructure were studied by means of density functional theory. It was shown that the electronic structure at the Fermi level can be characterized by a band gap. The effect of the external electric field on charge transfer and electronic properties of the CoI2/NiI2 interface was investigated, and it was found that band gap width depends on the strength of the applied electric field, switching its nature from semiconducting to a half-metallic one. An easy control of the electronic properties and promising spin-polarized nature of the CoI2/NiI2 spinterface allows the heterostructure to be used in spin-related applications.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk, Russia.
Kirensky Inst Phys, Krasnoyarsk, Russia.
Kyungpook Natl Univ, Dept Chem, 80 Daehak Ro, Daegu 41566, South Korea.

Доп.точки доступа:
Melchakova, I.; Мельчакова, Юлия; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Mikhaleva, Natalia S.; Tomilin, F. N.; Томилин, Феликс Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Ministry of Education and Science of the Russian FederationMinistry of Education and Science, Russian Federation [16.1455.2017/PCh]; National Research Foundation of KoreaNational Research Foundation of Korea [NRF-2017R1A2B4004440]; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science [18-43-243011]
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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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The role of strong electron correlations in determination of band structure and charge distribution of transition metal dihalide monolayers / E. A. Kovaleva [et al.] // J. Phys. Chem. Solids. - 2019. - Vol. 134. - P. 324-332, DOI 10.1016/j.jpcs.2019.05.036. - Cited References: 44. - This work was supported by the government contract of the Ministry of Education and Science of the Russian Federation, Russia to Siberian Federal University (Grant No. 16.1455.2017/PCh ) and Russian Foundation for Basic Research (RFBR), Russia (Grant No. 16-32-60003 mol_a_dk), 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” (Project No. 18-43-243011). The authors would like to thank Joint Supercomputer Center of RAS , Moscow; Center of Equipment for Joint Use of Siberian Federal University , Krasnoyarsk; and Information Technology Center, Novosibirsk State University for providing the access to their supercomputers. N.S.M. acknowledges the financial support of the RFBR , through the research project No. 16-32-60003 mol_a_dk. E.A. Kovaleva is grateful to the Foundation for Assistance to Small Innovative Enterprises (FASIE), Russia (Project no. 0033639 ). W.B. and P.A. gratefully acknowledge the financial support of National Research Foundation of Republic of Korea under the Grant No. NRF-2017R1A2B4004440. . - ISSN 0022-3697
Кл.слова (ненормированные):
Transition metal dihalides -- Monolayers -- DFT -- Hubbard correction -- Band structure
Аннотация: Electronic structure and magnetic properties of the family of first-row transition metal dihalides (TMHal2, TM = V, Cr, Mn, Fe, Co, Ni; H = Br, I) monolayers were studied by means of density functional theory. Strong electron correlations were taken into account by implementing Hubbard U correction in a simplified scheme proposed by Dudarev et al. (Ueff). Ueff correction essentially affects electronic structure of TMHal2 widening the band gap and witnessing their highly spin-polarized nature. Two different ligand orientations namely, H and T configurations of monolayers were considered. Unlike others, FeHal2 monolayers tend to form H structure when Ueff correction is included. © 2019 Elsevier Ltd

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Держатели документа:
Siberian Federal University, 79 Svobodny Pr., Krasnoyarsk, 660041, Russian Federation
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, 41566, South Korea
Kirensky Institute of Physics, FRC KSC SB RAS, 50 Academgorodok, Krasnoyarsk660036, Russian Federation
Tomsk State University, 36 Lenin Prospekt, Tomsk, 634050, Russian Federation

Доп.точки доступа:
Kovaleva, E. A.; Melchakova, I.; Mikhaleva, N. S.; Tomilin, F. N.; Томилин, Феликс Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Baek, W.; Pomogaev, V. A.; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.
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Selective synthesis of higher manganese silicides: a new Mn17Si30 phase, its electronic, transport, and optical properties in comparison with Mn4Si7 / I. A. Tarasov [et al.] // J. Mater. Sci. - 2018. - Vol. 53, Is. 10. - P. 7571–7594, DOI 10.1007/s10853-018-2105-y. - Cited References: 62. - This work was supported by the Russian Science Foundation, Project No. 16-13-00060. Aleksandr S. Aleksandrovsky thanks RFBR Grant No. 17-52-53031 for partial work related to the NIR measurements in section “Optical Properties”. The authors are grateful to Dr. A.V. Mudriy of Minsk State University for technical assistance. The equipment of the Center for Shared Use of Federal Research Center KSC SB RAS and the Ural Center “Modern Nanotechnology” of Ural Federal University was used. . - ISSN 0022-2461
Кл.слова (ненормированные):
Semiconducting silicon compounds
Аннотация: The electronic structure, transport and optical properties of thin films of Mn4Si7 and Mn17Si30 higher manganese silicides (HMS) with the Nowotny “chimney-ladder” crystal structure are investigated using different experimental techniques and density functional theory calculations. Formation of new Mn17Si30 compound through selective solid-state reaction synthesis proposed and its crystal structure is reported for the first time, the latter belonging to I-42d. Absorption measurements show that both materials demonstrate direct interband transitions around 0.9 eV, while the lowest indirect transitions are observed close to 0.4 eV. According to ab initio calculations, ideally structured Mn17Si30 is a degenerate n-type semiconductor; however, the Hall measurements on the both investigated materials reveal their p-type conductivity and degenerate nature. Such a shift of the Fermi level is attributed to introduction of silicon vacancies in accordance with our DFT calculations and optical characteristics in low photon energy range (0.076–0.4 eV). The Hall mobility for Mn17Si30 thin film was found to be 25 cm2/V s at T = 77 K, being the highest among all HMS known before. X-ray photoelectron spectroscopy discloses a presence of plasmon satellites in the Mn4Si7 and Mn17Si30 valence band spectra. Experimental permittivity spectra for the Mn4Si7 and Mn17Si30 compounds in a wide range (0.076–6.54 eV) also indicate degenerate nature of both materials and put more emphasis upon the intrinsic relationship between lattice defects and optical properties.

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Держатели документа:
Federal Research Center KSC SB RAS, Kirensky Institute of Physics, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation
M.N. Miheev Institute of Metal Physics of the UB RAS, Yekaterinburg, Russian Federation
Institute of Physics and Technology, Ural Federal University, Yekaterinburg, Russian Federation
Siberian Federal University, Institute of Nanotechnology, Quantum Chemistry and Spectroscopy, Krasnoyarsk, Russian Federation
Institute of Chemistry and Chemical Technology, Federal Research Center KSC SB RAS, Krasnoyarsk, Russian Federation
Siberian State Aerospace University, Krasnoyarsk, Russian Federation
Institute of Natural Sciences, Ural Federal University, Yekaterinburg, Russian Federation

Доп.точки доступа:
Tarasov, I. A.; Тарасов, Иван Анатольевич; Visotin, M. A.; Высотин Максим Александрович; Kuznetzova, T. V.; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Solovyov, L. A.; Kuzubov, A. A.; Nikolaeva, K. M.; Fedorov, A. S.; Федоров, Александр Семенович; Tarasov, A. S.; Тарасов, Антон Сергеевич; Tomilin, F. N.; Томилин, Феликс Николаевич; Volochaev, M. N.; Волочаев, Михаил Николаевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Smolyarova, T. E.; Смолярова, Татьяна Евгеньевна; Ivanenko, A. A.; Иваненко, Александр Анатольевич; Pryahina, V. I.; Esin, A. A.; Yarmoshenko, Y. M.; Shur, V. Y.; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
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Theoretical investigation of the interfaces and mechanisms of induced spin polarization of 1D narrow zigzag graphene- and h-BN nanoribbons on a SrO-terminated LSMO(001) surface / P. Avramov [et al.] // J. Phys. Chem. A. - 2017. - Vol. 121, Is. 3. - P. 680-689, DOI 10.1021/acs.jpca.6b09696. - Cited References:74. - We acknowledge the Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; the Joint Supercomputer Center of RAS, Moscow; and the ICC of Novosibirsk State University for providing the computing resources. P.B.S. acknowledges the financial support of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST MISiS (No. K2-2015-033). The Russian Science Foundation (Grant No 14-13-00139) supported the work of the Russian team. The Japanese Science Foundation (JSPS KAKENHI, Grant No 16H3875) supported the work of the Japanese team. . - ISSN 1089-5639

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
HEXAGONAL BORON-NITRIDE
AUGMENTED-WAVE METHOD
GIANT MAGNETORESISTANCE
Аннотация: The structure of the interfaces and the mechanisms of induced spin polarization of 1D infinite and finite narrow graphene- and h-BN zigzag nanoribbons placed on a SrO-terminated La1-xSrxMnO3 (LSMO) (001) surface were studied using density functional theory (DFT) electronic structure calculations. It was found that the pi-conjugated nanofragments are bonded to the LSMO(001) surface by weak disperse interactions. The types of coordination of the fragments, the strength of bonding, and the rate of spin polarization depend upon the nature of the fragments. Infinite and finite graphene narrow zigzag nanoribbons are characterized by the lift of the spin degeneracy and strong spin polarization caused by interface-induced structural asymmetry and oxygen-mediated indirect exchange interactions with Mn ions of LSMO support. Spin polarization changes the semiconducting nature of infinite graphene nanoribbons to half-metallic state with visible spin-up density of states at the Fermi level. The h-BN nanoribbon binding energy is weaker than graphene nanoribbon ones with noticeably shorter interlayer distance. The asymmetry effect and indirect exchange interactions cause spin polarization of h-BN nanoribbon as well with formation of embedded states inside the band gap. The results show a possibility to use one-atom thick nanofragments to design LSMO-based heterostructures for spintronic nanodevices with h-BN as an inert spacer to develop different potential barriers.

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Держатели документа:
Kyungpook Natl Univ, Dept Chem, 80 Daehak Ro, Daegu 41566, South Korea.
Kyungpook Natl Univ, Green Nano Mat Res Ctr, 80 Daehak Ro, Daegu 41566, South Korea.
Siberian Fed Univ, 79 Svobodniy Pr, Krasnoyarsk 660041, Russia.
LV Kirensky Inst Phys SB RAS, 50-38 Akademgorodok, Krasnoyarsk 660036, Russia.
Natl Inst Quantum & Radiol Sci & Technol QST, Naka, Ibaraki 3191106, Japan.
Natl Univ Sci & Technol MISiS, Moscow 119049, Russia.

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Kuklin, A. V.; Куклин, Артем Валентинович; Lee, H.; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Sakai, S.; Entani, S.; Naramoto, H.; Sorokin, P. B.; Ministry of Education and Science of the Russian Federation [K2-2015-033]; Russian Science Foundation [14-13-00139]; Japanese Science Foundation (JSPS KAKENHI) [16H3875]
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10.

DFT investigation of electronic and optical magnetic properties of one dimensional transition metal halide structuresTmHaI3 : Invited / A. S. Fedorov [et al.] // Int. workshop on actual probl. of cond. matt. phys. : Program. Book of abstracts / Fed. Res. Center KSC SB RAS, Kirensky Inst. of phys., Sib. Fed. Univ. - Krasnoyarsk, 2017. - P. 20

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Доп.точки доступа:
Ovchinnikov, S. G. \предс. прогр. ком.\; Овчинников, Сергей Геннадьевич; Fedorov, A. S.; Федоров, Александр Семенович; Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Popova, M. I.; Kholtobina, A. S.; Mikhaleva, N. S.; Visotin, M. A.; Federal Research Center KSC SB RAS; Kirensky Institute of Physics; Siberian Federal Univercity; International Workshop on Actual Problems of Condensed Matter Physics(27 Mar. - 1 Apr. 2017 ; Krasnoyarsk / Cheremushki)
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