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Вид документа : Однотомное издание
Шифр издания : Г5/Т 56 рукописный текст
Автор(ы) : Томилин, Феликс Николаевич
Заглавие : Влияние структуры на фотофизические и магнитные свойства функциональных материалов : специальность 1.3.8 "Физика конденсированного состояния", 1.3.12 "Физика магнитных явлений" : диссертация на соискание ученой степени доктора физико-математических наук
Выходные данные : Красноярск, 2022
Колич.характеристики :274 с
Коллективы : Институт физики им. Л.В. Киренского Сибирского отделения РАН
Примечания : Библиогр.: 360
ГРНТИ : 31.15.15
ББК : Г511.4я031 + В373.3я031
Экземпляры :Дс(1)
Свободны : Дс(1)
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Томилин, Феликс Николаевич, Шубин А. А., Козак В. В., Иванова Д. А., Федорова Н. А., Ольшевская Ю. С., Ковалева А. В., Аврамов, Павел Вениаминович, Овчинников, Сергей Геннадьевич
Заглавие : Влияние замещения на магнитные моменты атомов железа и хрома в МАХ-фазах вида (Cr4–xFex)0.5SiC. Теоретический расчет
Место публикации : Физ. металлов и металловед. - 2022. - Т. 123, № 7. - С. 682-686. - ISSN 0015-3230, DOI 10.31857/S0015323022070191
Примечания : Библиогр.: 25. - Исследование выполнено за счет средств гранта Российского научного фонда № 21-12-00226, http://rscf.ru/project/21-12-00226/ и при поддержке Межведомственного суперкомпьютерного центра Российской академии наук (МВС-100К и МВС-10П)
Аннотация: MAX-фазы представляют собой семейство тройных слоистых соединений с формальной стехиометрией M2AX и имеют слоистую гексагональную структуру. Расчеты с помощью функционала плотности B3LYP показывают, что путем варьирования соотношения между хромом и железом в МАХ-фазе (Cr4–xFex)0.5SiC можно менять параметры решетки и магнитный момент на атомах металла. В данной фазе замещение одного металла другим можно рассматривать как способ целенаправленного изменения их магнитных свойств.
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Вид документа : Однотомное издание
Шифр издания :
Автор(ы) : Томилин, Феликс Николаевич
Заглавие : Влияние структуры на фотофизические и магнитные свойства функциональных материалов : специальность 1.3.8 "Физика конденсированного состояния", 1.3.12 "Физика магнитных явлений" : автореферат диссертации на соискание ученой степени доктора физико-математических наук
Выходные данные : Красноярск, 2022
Колич.характеристики :44 с
Коллективы : Институт физики им. Л.В. Киренского Сибирского отделения РАН, Томский государственный университет
Примечания : Библиогр.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Melchakova I., Kovaleva E. A., Mikhaleva, Natalia S., Tomilin F. N., Ovchinnikov S. G., Kuzubov A. A., Avramov P. V.
Заглавие : External electric field effect on electronic properties and charge transfer in CoI2/NiI2 spinterface
Коллективы : 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]
Место публикации : Int. J. Quantum Chem. - 2020. - Vol. 120, Is. 3. - Ст.e26092. - ISSN 0020-7608, DOI 10.1002/qua.26092. - ISSN 1097-461X(eISSN)
Примечания : 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
Предметные рубрики: MAGNETIC-PROPERTIES
METAL
EDGE
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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kazachenko, Aleksandr S., Tomilin F. N., Pozdnyakova, Anastasia A., Vasilyeva, Natalia Yu, Malyar, Yuriy N., Kuznetsova, Svetlana A., Avramov P. V.
Заглавие : Theoretical DFT interpretation of infrared spectra of biologically active arabinogalactan sulphated derivatives
Коллективы : RFBRRussian Foundation for Basic Research (RFBR); government of Krasnoyarsk region [18-43-242003]; Russian Ministry of Science and EducationMinistry of Education and Science, Russian Federation [FSWM-2020-0033]
Место публикации : Chem. Pap. - 2020. - Vol. 74, Is. 11. - P.4103-4113. - ISSN 2585-7290, DOI 10.1007/s11696-020-01220-3. - ISSN 1336-9075(eISSN)
Примечания : Cited References: 52. - The reported work was funded by RFBR and the government of Krasnoyarsk region according to the research project. 18-43-242003. The study was carried out using equipment of the Krasnoyarsk Regional Center of Research Equipment, Federal Research Center "Krasnoyarsk Science Center SB RAS". Publication was also partially supported by Project FSWM-2020-0033 of Russian Ministry of Science and Education.The authors are grateful to I.V. Korolkova for IR-spectra.
Предметные рубрики: DENSITY-FUNCTIONAL THEORIES
ASTRAGALUS POLYSACCHARIDE
ANTICOAGULANT
Аннотация: Arabinogalactan (AG) and sulphated arabinogalactans which are products of chemical modification of arabinogalactan polysaccharide with anticoagulant properties were studied by experimental infrared (IR) spectroscopy combined with density functional theory simulations. Mutual analysis of experimental and theoretical IR frequencies indicates that the discrepancies between experiment and theory is caused by the influence of –OH groups, which led to the energy shift and broadening of the absorption IR bands. It was found that theoretical and experimental spectra correspond well within the 3000–4000 cm−1 spectral region. Addition of sulphur group in AG structure causes hydroxyl group to become accessible for further sulphation. The difference between experimental and theoretical IR frequencies of sulphated AG derivatives is greater than that of the parent arabinogalactan due to the increase in the number of possible isomers and conformers.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kovaleva E. A., Melchakova I., Mikhaleva N. S., Tomilin F. N., Ovchinnikov S. G., Baek W., Pomogaev V. A., Avramov P. V., Kuzubov A. A.
Заглавие : The role of strong electron correlations in determination of band structure and charge distribution of transition metal dihalide monolayers
Место публикации : J. Phys. Chem. Solids. - 2019. - Vol. 134. - P.324-332. - ISSN 00223697 (ISSN), DOI 10.1016/j.jpcs.2019.05.036
Примечания : 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.
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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Smyslov, Ruslan Yu, Tomilin F. N., Shchugoreva I. A., Nosova G. I., Zhukova E. V., Litvinova L. S., Yakimansky A. V., Kolesnikov I., Abramov I. G., Ovchinnikov S. G., Avramov P. V.
Заглавие : Synthesis and photophysical properties of copolyfluorenes for light-emitting applications: Spectroscopic experimental study and theoretical DFT consideration
Место публикации : Polymer. - 2019. - Vol. 168. - P.185-198. - ISSN 0032-3861, DOI 10.1016/j.polymer.2019.02.015. - ISSN 1873-2291(eISSN)
Примечания : Cited References: 45. - The quantum yield measurements were performed at the Center for Optical and Laser Materials Research, St. Petersburg State University. P. Avramov gratefully acknowledges the financial support of National Research Foundation of Republic of Korea under Grant No. NRF-2017R1A2B4004440. This work has been carried out using computing resources of the federal collective usage center Complex for Simulation and Data Processing for Mega-science Facilities at NRC "Kurchatov Institute"
Предметные рубрики: BETA-PHASE FORMATION
SINGLE POLYMER
POLYFLUORENE
BLUE
COPOLYMERS
Аннотация: Using Suzuki and Yamamoto coupling reactions, copoly-(9,9-dioctylfluorenes) (CPF) were synthesized and compared regarding their photophysical properties using the spectroscopic and ab initio DFT approaches. The CPFs were functionalized by benzo [2,3,5] thiadiazole (BT) or carbazole-3,6-diyl (3,6-Cz). The latter was used to introduce different luminophore fragments, including Nile red and 4-pyrrolidinyl-1,8-naphthalimide derivatives. The effect of the two synthesis techniques on the polymer microstructure, the influence of embedding of 3,6-Cz moieties in the polymer backbone on polymer structuring, and the impact of the end groups like novel quinoxaline-containing compounds on the luminescent properties of CPFs were investigated. By comparing electron density distribution using the ab initio DFT approach with photoluminescence, it was shown that Suzuki reaction provides a chain microstructure with individual BT fragments separated by 9,9-dioctylfluorene monomeric units, while Yamamoto reaction leads to the blocks of BT units. This effect leads to different CPF photophysical properties (absorption and emission spectra).
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Baek, Woohyeon, Gromilov, Serey A., Kuklin, Artem, V, Kovaleva, Evgenia A., Fedorov A. S., Sukhikh, Alexander S., Hanfland, Michael, Pomogaev, Vladimir A., Melchakova, Iuliia A., Avramov P. V., Yusenko, Kirill, V
Заглавие : Unique Nanomechanical Properties of Diamond-Lonsdaleite Biphases: Combined Experimental and Theoretical Consideration of Popigai Impact Diamonds
Место публикации : Nano Lett. - 2019. - Vol. 19, Is. 3. - P.1570-1576. - ISSN 1530-6984, DOI 10.1021/acs.nanolett.8b04421. - ISSN 1530-6992(eISSN)
Примечания : Cited References: 38. - The authors thank Dr. Valentin Afanasiev (Sobolev Institute of Geology and Mineralogy, Novosibirsk, Russia) for giving us access to a representative set of impact diamonds from Popigai astrobleme. The authors also acknowledge ID-15B beamline at the European Synchrotron Radiation Facility (ESRF) for providing measurement times and technical support. Dr. Valerio Cerantola (ESRF) is thanked for his kind support with the laser-heating setup. W.B., A.V.K., and P.V.A. acknowledge the National Research Foundation of Republic of Korea for support under grant no. NRF-2017R1A2B4001410.
Предметные рубрики: CARBON
PRESSURES
GRAPHITE
HARDNESS
ORIGIN
Аннотация: For the first time, lonsdaleite-rich impact diamonds from one of the largest Popigai impact crater (Northern Siberia) with a high concentration of structural defects are investigated under hydrostatic compression up to 25 GPa. It is found that, depending on the nature of a sample, the bulk modulus for lonsdaleite experimentally obtained by X-ray diffraction in diamond-anvil cells is systematically lower and equal to 93.3–100.5% of the average values of the bulk moduli of a diamond matrix. Density functional theory calculations reveal possible coexistence of a number of diamond/lonsdaleite and twin diamond biphases. Among the different mutual configurations, separate inclusions of one lonsdaleite (001) plane per four diamond (111) demonstrate the lowest energy per carbon atom, suggesting a favorable formation of single-layer lonsdaleite (001) fragments inserted in the diamond matrix. Calculated formation energies and experimental diamond (311) and lonsdaleite (331) powder X-ray diffraction patterns indicate that all biphases could be formed under high-temperature, high-pressure conditions. Following the equation of states, the bulk modulus of the diamond (111)/lonsdaleite (001) biphase is the largest one among all bulk moduli, including pristine diamond and lonsdaleite.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuklin A. V., Kuzubov A. A., Kovaleva E. A., Lee, Hyosun, Sorokin, Pavel B., Sakai, Seiji, Entani, Shiro, Naramoto, Hiroshi, Avramov P. V.
Заглавие : The direct exchange mechanism of induced spin polarization of low-dimensional π-conjugated carbon- and h-BN fragments at LSMO(001) MnO-terminated interfaces
Коллективы : Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium, Институт физики им. Л.В. Киренского Сибирского отделения РАН , Russian Science Foundation [14-13-00139]
Место публикации : J. Magn. Magn. Mater.: Elsevier Science, 2017. - Vol. 440: EURO-Asian Symposium on Trends in Magnetism (EASTMAG) (AUG 15-19, 2016, Siberian Fed Univ, Krasnoyarsk, RUSSIA). - P.23-29. - ISSN 0304-8853, DOI 10.1016/j.jmmm.2016.12.096. - ISSN 1873-4766(eISSN)
Примечания : Cited References:70. - 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. Russian Science Foundation (Grant No 14-13-00139) supported the work of Russian team.
Предметные рубрики: HEXAGONAL BORON-NITRIDE
THIN-FILMS
GIANT MAGNETORESISTANCE
METALLIC
Ключевые слова (''Своб.индексиров.''): graphene nanoribbons--dft--lsmo thin films--induced spin polarization--h-bn nanoribbons--half-metal
Аннотация: Induced spin polarization of π-conjugated carbon and h-BN low dimensional fragments at the interfaces formed by deposition of pentacene molecule and narrow zigzag graphene and h-BN nanoribbons on MnO2-terminated LSMO(001) thin film was studied using GGA PBE+U PAW D3-corrected approach. Induced spin polarization of π-conjugated low-dimensional fragments is caused by direct exchange with Mn ions of LSMO(001) MnO-derived surface. Due to direct exchange, the pentacene molecule changes its diamagnetic narrow-band gap semiconducting nature to the ferromagnetic semiconducting state with 0.15 eV energy shift between spin-up and spin-down valence bands and total magnetic moment of 0.11 μB. Direct exchange converts graphene nanoribbon to 100% spin-polarized half-metal with large amplitude of spin-up electronic density at the Fermi level. The direct exchange narrows the h-BN nanoribbon band gap from 4.04 to 1.72 eV in spin-up channel and converts the h-BN ribbon semiconducting diamagnetic nature to a semiconducting magnetic one. The electronic structure calculations demonstrate a possibility to control the spin properties of low-dimensional π-conjugated carbon and h-BN fragments by direct exchange with MnO-derived LSMO(001) surface for spin-related applications.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Kuklin A. V., Lee H., Kovaleva E. A., Sakai S., Entani S., Naramoto H., Sorokin P. B.
Заглавие : 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
Коллективы : Ministry of Education and Science of the Russian Federation [K2-2015-033]; Russian Science Foundation [14-13-00139]; Japanese Science Foundation (JSPS KAKENHI) [16H3875]
Место публикации : J. Phys. Chem. A: American Chemical Society, 2017. - Vol. 121, Is. 3. - P.680-689. - ISSN 1089-5639, DOI 10.1021/acs.jpca.6b09696
Примечания : 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.
Предметные 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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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Avramov P. V., Nikolaeva K. M., Mikhaleva N. S., Kovaleva E. A., Kuklin A. V., Fedorov A. S.
Заглавие : Study of interaction between transition metal atoms and bigraphene monovacancy by means of quantum chemistry
Место публикации : Comput. Mater. Sci.: Elsevier, 2016. - Vol. 112, Part A. - P.269-275. - ISSN 0927-0256, DOI 10.1016/j.commatsci.2015.11.002
Примечания : Cited References: 39. - The authors would like to thank Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and L.V. Kirensky Institute of Physics of SB RAS, Krasnoyarsk, for providing the access to their supercomputers. 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).
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
MASSLESS DIRAC FERMIONS
GRAPHENE
VACANCIES
POINTS
GAS
Ключевые слова (''Своб.индексиров.''): bigraphene--spintronics--transition metal--adsorption--migration
Аннотация: First-row transition metal atoms adsorption on bigraphene monovacancy was studied within the framework of DFT in periodic boundary conditions. Electronic and magnetic properties of composites were analyzed and their potential utilization in spintronics was discussed. Barriers of metal atoms migration from bigraphene surface to the interlayer space through the vacancy were estimated in order to consider both thermodynamic and kinetic aspects of composites experimental preparation. Formation of metal atoms inner-sorbed on bigraphene was found to demand harsh synthesis conditions; whereas outer-sorbed composites demonstrate significantly higher degree of spin polarization which makes them perspective for usage in spintronic devices. © 2015 Elsevier B.V.
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12.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Kuklin A. V., Kuzubov A. A., Fedorov A. S., Avramov P. V.
Заглавие : Spin polarization of zgnr4/lsmo(001) heterostructures: mno-terminated spinterface
Коллективы : Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Место публикации : VI Euro-Asian Symposium "Trends in MAGnetism" (EASTMAG-2016): abstracts/ ed.: O. A. Maksimova, R. D. Ivantsov. - Krasnoyarsk: KIP RAS SB, 2016. - Ст.P10.28. - P.496. - ISBN 978-5-904603-06-9 (Шифр -478014040)
Примечания : References: 3
Ключевые слова (''Своб.индексиров.''): lsmo--zigzag graphene nanoribbons--dft--spin polarization--zgnr
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kovaleva E. A., Kuzubov A. A., Avramov P. V., Kuklin A. V., Mikhaleva N. S., Krasnov P. O.
Заглавие : Characterization of LSMO/C60 spinterface by first-principle calculations
Место публикации : Org. Electron.: Phys. Mater. Appl.: Elsevier, 2016. - Vol. 37. - P.55-60. - ISSN 15661199 (ISSN), DOI 10.1016/j.orgel.2016.06.021
Примечания : Cited References: 40. - This work was supported by the Russian Scientific Fund (Project No. 14-13-00139). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers.
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
ORGANIC SPIN-VALVES
BASIS-SET
SEMICONDUCTORS
INJECTION
SPINTRONICS
TEMPERATURE
ALGORITHM
Ключевые слова (''Своб.индексиров.''): c60--lsmo--spinterface--dft--magnetic ordering
Аннотация: Spinterface between fullerene C60 and La0 7Sr0 3MnO3 (LSMO) was studied by means of density functional theory. Co-existence of many different configurations was shown, and probabilities of their appearance were estimated. Dependence of composite properties on configuration and temperature was also investigated. Key role of transition metal atoms in both binding between composite compartments and magnetic ordering in C60 molecule was discussed. The latter was suggested to be responsible for spin-polarized charge transport while overall magnetic moment of fullerene molecule is relatively small. © 2016 Elsevier B.V.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Avramov P. V., Kholtobina A. S., Mikhaleva N. S., Kuklin A. V.
Заглавие : Buckminsterfullerene's movability on the Fe(001) surface
Место публикации : J. Magn. Magn. Mater.: Elsevier, 2016. - Vol. 410. - P.41-46. - ISSN 03048853 (ISSN), DOI 10.1016/j.jmmm.2016.03.023
Примечания : Cited References: 32. - This work was supported by the Russian Scientific Fund (Project no. 14-13-00139) and the Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0011742). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers.
Предметные рубрики: Initio molecular-dynamics
Total-energy calculations
Augmented-wave
Ключевые слова (''Своб.индексиров.''): buckminsterfullerene--c60--fe(001)--spintronics--adsorption--relocation--dft
Аннотация: Organic-based spintronics is one of the most fast-developing fields in nanoelectronics. Buckminsterfullerene-based composites are widely investigated due to its unique properties and there is a number of studies concerned with its interfaces with various types of substrates. Ferromagnetic surfaces are of a particular interest for potential spintronics applications. Based on the data reported in literature, we suppose that there are more than one stable structure in C60/Fe(001) composite system. Here we investigate different possible adsorption sites of C60 molecule and reveal the possibility of their coexistence and its influence on the composite properties. © 2016 Elsevier B.V.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pomogaev V. A., Avramov P. V., Kuzubov A. A., Artyukhov V. Y.
Заглавие : Structure and electronic properties of hollow-caged C60 fullerene-derived (MN4)nC6(10 − n) (M = Zn, Mg, Fe, n = 1−6) complexes
Коллективы : Russian Federation [NSh-1305.2014.2]
Место публикации : Int. J. Quantum Chem.: Wiley-Blackwell, 2015. - Vol. 115, Is. 4. - P.239-244. - ISSN 0020, DOI 10.1002/qua.24840. - ISSN 1097461X(eISSN)
Примечания : Cited References:36. - Contract grant sponsor: President of the Russian Federation; contractgrant number: NSh-1305.2014.2
Предметные рубрики: EXCITED-STATES
DFT
FUNCTIONALS
PORPHYRINS
Ключевые слова (''Своб.индексиров.''): c-60 fullerene--porphyrins--electronic structures--spin-polarization--formation energy
Аннотация: Unique hollow-caged (MN4)nC6(10 − n) (M = Zn, Mg, Fe, n = 1−6) complexes designed by introduction of n porphyrinoid fragments in C60 fullerene structure were proposed and the atomic and electronic structures were calculated using LC-DFT MPWB95 and M06 potentials and 6-311G(d)/6-31G(d) basis sets. The complexes were optimized using various symmetric configurations from the highest Oh to the lowest C1 point groups in different spin states from S = 0 (singlet) to S = 7 (quindectet) for M = Fe to define energetically preferable atomic and electronic structures. Several metastable complexes were determined and the key role of the metal ions in stabilization of the atomic structure of the complexes was revealed. For Fe6N24C24, the minimum energy was reported for C2h, D2h, and D4h symmetry of pentet state S = 2, so the complex can be regarded as unique molecular magnet. It was found that the metal partial density of states determine the nature of HOMO and LUMO levels making the clusters promising catalysts. © 2014 Wiley Periodicals, Inc.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai S., Entani S., Naramoto H., Eliseeva N. S.
Заглавие : Spin states of 2D nanocomposites of Ni and V nanoclusters on hexagonal h-BN, BC3 and graphene
Коллективы : Russian Scientific Foundation [14-13-00139]
Место публикации : J. Mater. Sci. Technol. - 2015. - Vol. 31, Is. 10. - P.979-985. - ISSN 1005-0302, DOI 10.1016/j.jmst.2015.08.008
Примечания : Cited References:21. - The work of Russian team was supported by Russian Scientific Foundation (Grant No. 14-13-00139). P.V.A. acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration.
Предметные рубрики: BORON-NITRIDE
FILMS
Ключевые слова (''Своб.индексиров.''): electronic structure--metal nanostructure--nanocomposites--graphene--h-bn--bc3--spin states
Аннотация: Atomic and electronic structures of adsorbed nickel and vanadium atoms and nanoclusters (Ni-n and V-n, n = 1-10) on hexagonal h-BN and BC3 lattices were studied using DFT PBE/PBC/PW (Perdew-Burke-Ernzerhof potential of density functional theory/periodic boundary conditions/plane wave basis set) technique. For the sake of comparison the structure and properties of the same nanoclusters deposited on pristine graphene were calculated as well. It was found that for all types of supports an increase of n from 1 to 10 leaded to decrease of coordination types from eta(6) to eta(2) and eta(1). The h-BN- and BC3-based nanocomposites were characterized by high (up to 18 mu for Ni10/BC3) magnetic moments of the nanoclusters and featured by positive binding energies. The graphene-based nanocomposites revealed energetic stability and, in general, lower magnetic moments per unit cell. The direct potential energy barriers for migration of Ni eta(2)/eta(2) and eta(6)/eta(6) types of dimers on graphene were low (10.9-28.9 kJ/mol) with high reverse barriers for eta(6)/eta(6) dimers, which favored dynamically equilibrated Ni clusterization on graphene. Copyright (C) 2015, The editorial office of Journal of Materials Science & Technology. Published by Elsevier Limited. All rights reserved.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai S., Ohtomo M., Entani S., Matsumoto Y., Eleseeva N. S., Pomogaev V. A., Naramoto H.
Заглавие : Atomic structure and physical properties of fused porphyrin nanoclusters
Коллективы : JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
Место публикации : J. Porphyr. Phthalocyanines: World Scientific Publishing, 2014. - Vol. 18, Is. 7. - P.552-568. - ISSN 1088-4246, DOI 10.1142/S1088424614500291. - ISSN 1099-1409
Примечания : Cited References: 66. - This work was supported by JAEA Research fellowship (P. V. A.). P. V. A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. This work was supported by the Russian Scientific Foundation, Project No. 14-13-00139. Authors are grateful for Prof. S. G. Ovchinnikov for fruitful discussions.
Предметные рубрики: AUGMENTED-WAVE METHOD
HOLONOMIC QUANTUM COMPUTATION
INITIO MOLECULAR-DYNAMICS
VAPOR ABSORPTION SPECTRA
BORON-NITRIDE NANOTUBES
ELECTRONIC-STRUCTURE
REDOX REACTIONS
EXCITED-STATES
SPIN-STATES
GRAPHENE
Ключевые слова (''Своб.индексиров.''): nanoclusters--fused porphyrins--electronic structure--mechanical properties
Аннотация: The atomic and electronic structures, mechanical properties and potential barriers of formation of a set of meso–meso β–β fused porphyrin/metalloporphyrin nanopages, nanotapes, nanotubes and 2D nanofabrics were studied by GGA LC-DFT technique using cluster and PBC models. The porphyrin pages of the nanoclusters are connected with each other by graphene fragments formed by meso–meso β–β links. Fusion of all the edges of six porphyrin/metalloporphyrin units produces a novel ~ 1 nm sized molecule of cubic symmetry with a hollow cage inside. It was found that all studied nanoclusters are metastable with formation energies 0.36–7.57 kcal/mol per atom. Under applied mechanical stress, the nanoclusters exhibit superelastic and ultrastrong properties with binding graphene fragments being the weakest links for mechanical rupture. Depending on the spin-dependent reaction pathways, the hollow caged nanoclusters exhibit almost zero or low potential energy barriers (1–10 kcal/mol) during the initial stages of self-assembly. All nanoclusters exibit the main features of the electronic structures of the parent porphyrins, in particular the nature of HOMO/LUMO states and the relative energetic positions of the metal d states. The induced curvature of the hollow cage nanoclusters leads to admixture of more than 2% of the dπ⊥ states to the dσ energy region and formation of vacant superatomic molecular orbitals of d character in cubic ligand field. The Fe-derived hollow-caged nanoclusters reveal extremely high spin states with small energy differences between ferromagnetic and antiferromagnetic configurations, which can be utilized for quantum holonomic computations.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Avramov P. V., Kuklin A. V., Mikhaleva N. S., Tomilin F. N., Sakai S., Entani S., Matsumoto Y., Naramoto H.
Заглавие : Contact-induced spin polarization in BNNT(CNT)/TM (TM=Co, Ni) nanocomposites
Коллективы : Russian Scientific Fund [14-13-00139]
Место публикации : J. Appl. Phys.: American Institute of Physics, 2014. - Vol. 116, Is. 8. - Ст.084309. - ISSN 0021-8979, DOI 10.1063/1.4894157. - ISSN 1089-7550
Примечания : Cited References: 21. - This work was supported by the Russian Scientific Fund, Project No. 14-13-00139. The authors would like to thank Institute of Computational Modelling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; the HPC Research Department and Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and Laboratory of Parallel Information Technologies 21 of Research Computing Center of Moscow State University (the SKIF MSU "Chebyshev" system) for providing the access to their supercomputers.
Предметные рубрики: TOTAL-ENERGY CALCULATIONS
HEXAGONAL BORON-NITRIDE
WAVE BASIS-SET
AB-INITIO
PSEUDOPOTENTIALS
DISPERSION
NANOTUBE
NI(111)
Аннотация: The interaction between carbon and BN nanotubes (NT) and transition metal Co and Ni supports was studied using electronic structure calculations. Several configurations of interfaces were considered, and the most stable ones were used for electronic structure analysis. All NT/Co interfaces were found to be more energetically favorable than NT/Ni, and conductive carbon nanotubes demonstrate slightly stronger bonding than semiconducting ones. The presence of contact-induced spin polarization was established for all nanocomposites. It was found that the contact-induced polarization of BNNT leads to the appearance of local conductivity in the vicinity of the interface while the rest of the nanotube lattice remains to be insulating. (c) 2014 AIP Publishing LLC.
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19.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Кузубов, Александр Александрович, Аврамов, Павел Вениаминович, Михалева, Наталья Сергеевна, Ковалева, Евгения Андреевна, Федоров, Александр Семенович
Заглавие : Моделирование взаимодействия атомов переходных металлов и вакансий в биграфене
Коллективы : Байкальская Международная конференция "Магнитные материалы. Новые технологии", "Магнитные материалы. Новые технологии", Байкальская Международная конференция, "Magnetic materials. New tecnologies", Baikal International Conference, Иркутский государственный университет
Место публикации : Магнитные материалы. Новые технологии: тез. докл. VI Байкал. междунар. конф. BICMM-2014. - Иркутск, 2014. - С. 104-105. - ISBN 978-5-9624-1024-1
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ohtomo M., Yamauchi Y., Kuzubov A. A., Eliseeva N. S., Avramov P. V., Entani S., Matsumoto Y., Naramoto H., Sakai S.
Заглавие : Contact-induced spin polarization of monolayer hexagonal boron nitride on Ni(111)
Место публикации : Appl. Phys. Lett.: American Institute of Physics, 2014. - Vol. 104, Is. 5. - Ст.51604. - ISSN 0003-6951, DOI 10.1063/1.4863324. - ISSN 1077-3118
Примечания : Cited References: 20. - This study was supported by the Grant-in-Aid for Scientific Research (Grant Nos. 23860067 and 24760033) from the Japan Society for the Promotion of Science.
Предметные рубрики: METASTABLE DEEXCITATION SPECTROSCOPY
METAL-SURFACES
FILMS
TRANSITION
Аннотация: Hexagonal boron nitride (h-BN) is a promising barrier material for graphene spintronics. In this Letter, spin-polarized metastable de-excitation spectroscopy (SPMDS) is employed to study the spin-dependent electronic structure of monolayer h-BN/Ni(111). The extreme surface sensitivity of SPMDS enables us to elucidate a partial filling of the in-gap states of h-BN without any superposition of Ni 3d signals. The in-gap states are shown to have a considerable spin polarization parallel to the majority spin of Ni. The positive spin polarization is attributed to the pi-d hybridization and the effective spin transfer to the nitrogen atoms at the h-BN/Ni(111) interface. (C) 2014 AIP Publishing LLC.
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