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Theoretical study of the magnetic properties of ordered vacancies in 2D hexagonal structures: Graphene, 2D-SiC, and h-BN / N. S. Eliseeva [et al.] // JETP Letters. - 2012. - Vol. 95, Is. 11. - P. 555-559, DOI 10.1134/S0021364012110045. - Cited References: 29 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
   METALS
   TRANSITION
   DEFECTS
   STATE
Аннотация: The magnetic properties of vacancies in 2D hexagonal structures-graphene and 2D-SiC and h-BN monolayers-have been studied. It has been found that a local magnetic moment exists in all listed systems in the presence of vacancies. However, in 2D hexagonal silicon carbide, the local magnetic moment appears only in the presence of silicon vacancy. In addition, the effect of the distance between vacancies in a monolayer on transitions between the ferromagnetic and antiferromagnetic states has been revealed.

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Публикация на русском языке Теоретическое исследование магнитных свойств упорядоченных вакансий в 2D гексагональных структурах: графен, 2D-SiC, h-BN [Текст] / Н. С. Елисеева [и др.] // Письма в Журн. эксперим. и теор. физ. : Наука, 2012. - Т. 95 Вып. 11/12. - С. 633-637

Держатели документа:
[Eliseeva, N. S.
Kuzubov, A. A.
Ovchinnikov, S. G.
Serzhantova, M. V.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
[Kuzubov, A. A.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Kuzubov, A. A.
Ovchinnikov, S. G.
Tomilin, F. N.
Fedorov, A. S.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.] Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
[Fedorov, A. S.] Moscow State Univ Econ Stat & Informat, Krasnoyarsk Branch, Krasnoyarsk 660012, Russia

Доп.точки доступа:
Eliseeva, N. S.; Kuzubov, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Serzhantova, M. V.; Tomilin, F. N.; Томилин, Феликс Николаевич; Fedorov, A. S.; Федоров, Александр Семенович
}
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Krasnov, P. O.
Interaction of Scandium and Titanium Atoms with a Carbon Surface Containing Five- and Seven-Membered Rings / P. O. Krasnov, N. S. Eliseeva, A. A. Kuzubov // J. Exp. Theor. Phys. - 2012. - Vol. 114, Is. 1. - P. 80-84, DOI 10.1134/S1063776111160059. - Cited References: 25. - We are grateful to the Joint Supercomputer Center, Russian Academy of Sciences, for the possibility of using the computer cluster for our quantum-chemical calculations. This work was supported by the Ministry of Education and Science of the Russian Federation (federal program "Human Capital for Science and Education in Innovative Russia" for 2009-2013). . - ISSN 1063-7761. - ISSN 1090-6509

РУБ Physics, Multidisciplinary
Рубрики:
MOLECULAR-HYDROGEN COMPLEXES
   STORAGE
   NANOTUBES
   TRANSITION
   ENERGY
   TEMPERATURE
   EXCHANGE
   DYNAMICS
   METALS
   C60
Аннотация: The use of carbon nanotubes coated by atoms of transition metals to store molecular hydrogen is associated with the problem of the aggregation of these atoms, which leads to the formation of metal clusters. The quantum-chemical simulation of cluster models of the carbon surface of a graphene type with scandium and titanium atoms has been performed. It has been shown that the presence of five- and seven-membered rings, in addition to six-membered rings, in these structures makes it possible to strongly suppress the processes of the migration of metal atoms over the surface, preventing their clustering.

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Публикация на русском языке Краснов, Павел Олегович. Взаимодействие атомов скандия и титана с углеродной поверхностью, содержащей пятичленные и семичленные кольца [Текст] / П. О. Краснов, Н. С. Елисеева, А. А. Кузубов // Журн. эксперим. и теор. физ. : Наука, 2012. - Т. 141 Вып. 1. - С. 90-95

Держатели документа:
[Krasnov, P. O.
Kuzubov, A. A.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Krasnov, P. O.
Kuzubov, A. A.] Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
[Eliseeva, N. S.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Eliseeva, N. S.; Kuzubov, A. A.; Кузубов, Александр Александрович; Краснов, Павел Олегович; Ministry of Education and Science of the Russian Federation
}
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Quantum-chemical calculations on the stability and mobility of vacancies in graphene / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. A. - 2012. - Vol. 86, Is. 7. - P. 1088-1090, DOI 10.1134/S0036024412070126. - Cited References: 18 . - ISSN 0036-0244

РУБ Chemistry, Physical
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TRANSITION
   POINTS
   METALS
   LAYERS
Кл.слова (ненормированные):
graphene -- defects -- quantum-chemical simulation -- deformations
Аннотация: Thermodynamic stabilities of mono- and bivacancies in graphene for deformed and nondeformed lattices are estimated by means of quantum-chemical calculations. Monovacancy hopping constants are evaluated in dependence on the applied uniaxial deformations.

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Публикация на русском языке Квантово-химический расчет стабильности и подвижности вакансий в графене [Текст] / А. М. Кузубов [и др.] // Журн. физ. химии : Наука, 2012. - Т. 86 № 7. - С. 1204-1206

Держатели документа:
[Kuzubov, A. A.
Anan'eva, Yu E.
Fedorov, A. S.
Tomilin, F. N.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Kuzubov, A. A.
Fedorov, A. S.
Tomilin, F. N.
Krasnov, P. O.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Krasnov, P. O.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Anan'eva, Y. E.; Fedorov, A. S.; Федоров, Александр Семенович; Tomilin, F. N.; Томилин, Феликс Николаевич; Krasnov, P. O.; Краснов, Павел Олегович
}
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    Kuzubov, A. A.
    Ab initio investigation of a new boron nitride allotrope / A. A. Kuzubov, L. V. Tikhonova, A. S. Fedorov // Phys. Status Solidi B. - 2014. - Vol. 251, Is. 6. - P. 1282-1285, DOI 10.1002/pssb.201350389. - Cited References: 31. - We acknowledge support of the Russian Foundation for Basic Research through Grant No. 12-02-00640. Also, we thank the Institute of Computer Modeling (Siberian Division, Russian Academy of Sciences, Krasnoyarsk), the Joint Supercomputer Center of the Russian Academy of Sciences (Moscow), the computer cluster "Chebyshev" of the Moscow State University (Moscow), and the supercomputer of the Institute of Space and Information Technologies of the Siberian Federal University for providing an opportunity to use their computers for performing all calculations. . - ISSN 0370-1972. - ISSN 1521-3951
Рубрики:
AUGMENTED-WAVE METHOD
   MOLECULAR-DYNAMICS
   TRANSITION
   METALS
Кл.слова (ненормированные):
boron nitride -- computational materials science -- density functional theory -- elastic properties -- superhard materials
Аннотация: A new allotropic superhard and superdense structure of sp3-bonded boron nitride (hP3-BN) is proposed. Geometric electronic, elastic, and optical properties of the structure are investigated by density functional theory generalized gradient approximation (DFT-GGA) calculations. It is shown that the structure is an insulator with a band gap of 5.06 eV; is density is 5.03% higher than that of cubic boron nitride (c-BN) and its bulk modulus is 2.25% higher than that of c BN. The calculated hP3-BN refractive index in the range 200-800 nm is significantly higher than the indexes of diamond and all known carbon allotropes, expect for the analogous carbon h-P3 structure, and it has a large optical dispersion. In the range above 800 nm the refractive index changes from 2.60 to 2.35. (C) WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia
Krasnoyarsk Railway Transport Inst, Krasnoyarsk 660028, Russia

Доп.точки доступа:
Tikhonova, L. V.; Fedorov, A. S.; Федоров, Александр Семенович; Кузубов, Александр Александрович; Russian Foundation for Basic Research [12-02-00640]
}
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    Effect of electron correlations on the Fe3Si and α- FeSi2 band structure and optical properties / I. Sandalov [et al.] // Phys. Rev. B. - 2015. - Vol. 92, Is. 20. - Ст. 205129, DOI 10.1103/PhysRevB.92.205129. - Cited References:69. - The theoretical part of this work was supported by Russian Fund of Basic Research, Grant No. 14002-00186 and the President of Russia Grants No. 2886.2014.2 and No. 924.2014.2 for support of Leading Scientific School. The calculations were performed with the computer resources of NRC "Kurchatov Institute" (ui2.computing.kiae.ru). The experimental work was supported by Russian Fund of Basic Research, Grant No. 13-02-01265. I.S. thanks A. Ruban for useful discussion. . - ISSN 1098-0121. - ISSN 1550-235X
   Перевод заглавия: Влияние электронных корреляций на зонную структуру и оптические свойства Fe3Si и alpha-FeSi2

РУБ Physics, Condensed Matter
Рубрики:
DENSITY-FUNCTIONAL THEORY
   TOTAL-ENERGY CALCULATIONS
   AUGMENTED-WAVE METHOD
   BASIS-SET
   METALS
   ABSORPTION
   EMISSION
   SURFACES
   ALLOYS
   LAYERS
Аннотация: We use the Vienna ab initio simulation package (vasp) for evaluation of the quasiparticle spectra and their spectral weights within Hedin's GW approximation (GWA) for Fe3Si and α-FeSi2 within the non-self-consistent one-shot approximation G0W0 and self-consistent scGWA with the vertex corrections in the particle-hole channel, taken in the form of two-point kernel. As input for G0W0, the band structure and wave functions evaluated within the generalized gradient corrected local-density approximation to density functional theory (GGA) have been used. The spectral weights of quasiparticles in these compounds deviate from unity everywhere and show nonmonotonic behavior in those parts of bands where the delocalized states contribute to their formation. The G0W0 and scGWA spectral weights are the same within 2%–5%. The scGWA shows a general tendency to return G0W0 bands to their GGA positions for the delocalized states, while in the flat bands it flattens even more. Variable angle spectroscopic ellipsometry measurements at T=296 K on grown single-crystalline ∼50-nm-thick films of Fe3Si on n-Si(111) wafer have been performed in the interval of energies ω∼(1.3–5) eV. The comparison of G0W0 and scGW theory with experimental real and imaginary parts of permittivity, refractive index, extinction and absorption coefficients, reflectivity, and electron energy loss function shows that both G0W0 and scGW qualitatively describe experiment correctly, the position of the low-energy peaks is described better by the scGW theory, however, its detailed structure is not observed in the experimental curves. We suggest that the angle-resolved photoemission spectroscopy experiments, which can reveal the fine details of the quasiparticle band structure and spectral weights, could help to understand (i) if the scGWA with this type of vertex correction is sufficiently good for description of these iron silicides and, possibly, (ii) why some features of calculated permittivity are not seen in optical experiments.

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Держатели документа:
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Inst Engn Phys & Radioelect, Krasnoyarsk 660041, Russia.
Siberian Aerosp Univ, Inst Space Investigat & High Technol, Krasnoyarsk 660037, Russia.
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Sandalov, I. S.; Сандалов, Игорь Семёнович; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Tarasov, I. A.; Тарасов, Иван Анатольевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Solovyov, L. A.; Соловьев, Леонид Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Russian Fund of Basic Research [14002-00186, 13-02-01265]; President of Russia Grants [2886.2014.2, 924.2014.2]
}
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Theoretical study of the influence of vacancies on the electronic structure of a hexagonal boron nitride monolayer / M. V. Serzhantova [et al.] // J. Exp. Theor. Phys. - 2011. - Vol. 112, Is. 4. - P. 664-667, DOI 10.1134/S1063776111030150. - Cited References: 19 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TRANSITION
   ALGORITHM
   METALS
   ENERGY
Кл.слова (ненормированные):
Defect type -- Divacancies -- Forbidden band -- Hexagonal boron nitride -- Inhomogeneous distribution -- Nitrogen vacancies -- Spin densities -- Theoretical study -- Vacant levels -- Boron nitride -- Defects -- Deformation -- Density functional theory -- Electronic properties -- Electronic structure -- Magnetic moments -- Monolayers -- Nitrides -- Boron
Аннотация: The influence of boron and nitrogen vacancies and divacancies on the electronic structure of a hexagonal boron nitride h-BN monolayer is studied. In the presence of vacancies in the structure, the introduced states appear in the forbidden band. The position of an introduced state with respect to the upper occupied level and the lower vacant level depends on deformation. Calculations show that, depending on the defect type and the magnitude of the applied deformation, the introduced state can be both localized and not localized on atoms surrounding the defect. When the state is localized in the system, the inhomogeneous distribution of the spin density is observed, resulting in the appearance of the magnetic moment in the system.

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Держатели документа:
[Serzhantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660023, Russia
[Serzhantova, M. V.] Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
[Kuzubov, A. A.
Krasnov, P. O.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Kuzubov, A. A.
Fedorov, A. S.
Krasnov, P. O.
Tomilin, F. N.] Russian Acad Sci, Siberian Div, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Siberian Federal University, Krasnoyarsk 660023, Russian Federation
Siberian State Aerospace University, Krasnoyarsk 660014, Russian Federation
Siberian State Technological University, Krasnoyarsk 660049, Russian Federation
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Serzhantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Krasnov, P. O.; Краснов, Павел Олегович; Tomilin, F. N.; Томилин, Феликс Николаевич
}
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Shorikov, A.
Role of electronic correlations in the Fermi surface formation of Na (x) CoO2 / A. . Shorikov, M. M. Korshunov, V. I. Anisimov // JETP Letters. - 2011. - Vol. 93, Is. 2. - P. 80-85, DOI 10.1134/S0021364011020123. - Cited References: 36. - The authors thank I. Eremin, M. Laad, and S. G. Ovchinnikov for useful discussions. A. S. and V. I. A. acknowledge the support of the Russian Foundation for Basic Research (project nos. 10-02-00046-a, 09-02-00431-a, and 10-02-00546-a), the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project nos. NSh-1941.2008.2 and MK-3758.2010.2), the Presidium of the Russian Academy of Science (programs "Quantum Microphysics of Condensed Matter" N7 and "Strongly Compressed Materials"), and the Russian Federal Agency for Science and Innovations (project no. 02.740.11.0217). M. M. K. acknowledges the support of INTAS (YS Grant no. 05-109-4891); the Russian Foundation for Basic Research (project nos. 09-02-00127, 06-02-16100, and 06-02-90537-BNTS); the Siberian Branch, Russian Academy of Sciences (integration program no. 40); the Presidium of the Russian Academy of Sciences (program no. 5.7); the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project no. MK-1683.2010.2); and the Ministry of Education and Science of the Russian Federation (project no. R891, federal program "Scientific and Pedagogical Personnel of Innovative Russia for 2009-2013"). . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
DENSITY-FUNCTIONAL CALCULATION
METALS
SPIN
Аннотация: Band structure of metallic sodium cobaltate Na (x) CoO2 (x = 0.33, 0.48, 0.61, 0.72) has been investigated by local density approximation + Hubbard U (LDA+U) method and within Gutzwiller approximation for the Co-t (2g) manifold. Correlation effects being taken into account results in suppression of the e' (g) hole pockets at the Fermi surface in agreement with recent angle-resolved photoemission spectroscopy (ARPES) experiments. In the Gutzwiller approximation the bilayer splitting is significantly reduced due to the correlation effects. The formation of high spin (HS) state in Co d-shell was shown to be very improbable.

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Держатели документа:
[Shorikov, A.
Anisimov, V. I.] Russian Acad Sci, Inst Met Phys, Ural Div, Ekaterinburg 620219, Russia
[Korshunov, M. M.] Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
[Korshunov, M. M.] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
[Korshunov, M. M.] Univ Florida, Dept Phys, Gainesville, FL 32611 USA
ИФ СО РАН
Institute of Metal Physics Ural Division, Russian Academy of Sciences, GSP-170, Yekaterinburg 620219, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Max-Planck-Institut fur Physik komplexer Systeme, D-01187 Dresden, Germany
Department of Physics, University of Florida, Gainesville, Florida 32611, United States

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович; Anisimov, V. I.
}
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Sadreev, A. F.
Two-Electron Bound States in a Continuum in Quantum Dots / A. F. Sadreev, T. V. Babushkina // JETP Letters. - 2008. - Vol. 88, Is. 5. - P. 312-317, DOI 10.1134/S0021364008170050. - Cited References: 30 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
LOCALIZED MAGNETIC STATES
METALS
Аннотация: A bound state in a continuum (BIC) might appear in open quantum dots for the variation in the dot's shape. By means of the equations of motion of the Green's functions, we investigate the effect of strong intradot Coulomb interactions on that phenomenon within the framework of(he impurity Anderson model. The equation that the imaginary part of the poles of the Green's function equals zero yields the condition for BICs. As a result, we show that the Coulomb interactions replicate the single-electron BICs into two-electron ones.

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Держатели документа:
[Sadreev, A. F.] Russian Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia
[Babushkina, T. V.] Siberian Fed Univ, Krasnoyarsk 660079, Russia
ИФ СО РАН
Institute of Physics, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660079, Russian Federation

Доп.точки доступа:
Babushkina, T. V.; Садреев, Алмаз Фаттахович
}
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Fedorov, A. S.
Analysis of hydrogen adsorption in the bulk and on the surface of magnesium nanoparticles / A. S. Fedorov, M. V. Serzhantova, A. A. Kuzubov // J. Exp. Theor. Phys. - 2008. - Vol. 107, Is. 1. - P. 126-132, DOI 10.1134/S1063776108070121. - Cited References: 15. - This study was supported financially by the Russian Foundation for Basic Research ( project no. 06-02-16132). The authors are also grateful to the Institute of Computer Modeling of the Siberian Branch of the Russian Academy of Science for providing a cluster computer on which all quantum-chemistry calculations were performed. . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
MOLECULAR-DYNAMICS
TRANSITION
METALS
Кл.слова (ненормированные):
Adsorption -- Gas adsorption -- Hydrogen -- Light metals -- Magnesium -- Nonmetals -- Hydrogen adsorption -- Magnesium hydrides -- Magnesium printing plates
Аннотация: The stability of magnesium hydride (MgH (x) ) nanoparticles (x = 0.5,...,2) is investigated using ab initio calculations. It is shown that for a nanoparticle diameter of D similar to 5 nm, the internal pressure becomes lower than 3 kbar; for this reason, the structure of hydride nanoparticles coincides with the structure of this hydride in crystalline form. It is found that the phase of partly saturated MgH (x) hydrides (x < 2) must decompose into the phase of pure hcp magnesium and the alpha phase of MgH(2). The frequencies of jumps of hydrogen atoms within the hcp phase of magnesium and in the alpha phase of MgH(2) are calculated; it is shown that slow diffusion of hydrogen in magnesium is due to the large height of potential barriers for motion of hydrogen within MgH(2). To attain high diffusion rates, the structures of Mg(53)Sc and Mg(53)Ti crystals and their hydrides are calculated. It is found that the frequency of jumps of H atoms in Mg(53)ScH(108) near the Sc atoms does not noticeably change as compared to the frequency of jumps in the alpha phase of MgH(2), while the frequency of jumps in Mg(53)TiH(108) near Ti atoms is higher by approximately a factor of 2.5 x 10(6). This means that diffusion in manganese hydride with small admixtures of titanium atoms must be considerably eased. Chemical dissociation of hydrogen molecules on the (0001) surface of hcp magnesium, on the given surface with adjoined individual Ti atoms, and on the surface of a one-layer titanium cluster on the given surface of magnesium is investigated. It is found that dissociation of hydrogen at solitary titanium atoms, as well as on the surface of a Ti cluster, is facilitated to a considerable extent as compared to pure magnesium. This should also sharply increase the hydrogen adsorption rate in magnesium nanoparticles.

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Держатели документа:
[Fedorov, A. S.
Kuzubov, A. A.] Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
ИФ СО РАН
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Akademgorodok, Krasnoyarsk, 660028, Russian Federation

Доп.точки доступа:
Serzhantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович
}
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10.

Calculation of the energy of binding of titanium and scandium complexes to the surface of carbon nanotubes / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. B. - 2009. - Vol. 3, Is. 4. - P. 679-683, DOI 10.1134/S1990793109040289. - Cited References: 27. - This work was supported by the analytical departmental program "Development of Higher Education Potential (2009-2100)" (grant 2.1.1/2584) and by the Russian Foundation for Basic Research, project no. 09-02-00324-a. . - ISSN 1990-7931

РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
MOLECULAR-HYDROGEN COMPLEXES
   STORAGE
   TEMPERATURE
   TRANSITION
   DYNAMICS
   METALS
Аннотация: Complexes of zigzag-type carbon nanotubes (CNTs) with transition metal atoms, scandium and titanium, were studied. It was demonstrated that the energy of binding of both atoms with a carbon surface decreases whereas the rate of diffusion along the surface increases with increasing nanotube diameter. The rate constant of migration of scandium atoms over a CNT surface are several orders of magnitude higher than that for titanium atoms, because the CNT surface-Sc atom binding energy is substantially lower.

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Держатели документа:
Institute of Natural and Humanitarian Sciences, Siberian Federal University, Krasnoyarsk 660041, Russian Federation
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Siberian State Technological University, Krasnoyarsk 660049, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Krasnov, P. O.; Краснов, Павел Олегович; Kozhevnikov, T. A.; Popov, M. A.; Analytical departmental program "Development of Higher Education Potential" [2.1.1/2584]; Russian Foundation for Basic Research [09-02-00324-a]
}
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11.

Val'kov, V. V.
Manifestation of spin-charge fluctuations in the spectral and thermodynamic properties of quasi-two-dimensional rare-earth intermetallic compounds / V. V. Val'kov, A. O. Zlotnikov // Low Temp. Phys. - 2017. - Vol. 43, Is. 2. - P. 191-199, DOI 10.1063/1.4977211. - Cited References:35. - This work was supported by RFBR (Grants Nos. 16-02-00073-a and 15-42-04372-r-Siberia-a), the Government of the Krasnoyarsk Region and the Regional Science Foundation (Ext. Agreement No. 07/16), as well as the Integrated program II.2P of SB RAS (Project No. 0358-2015-0002). One of the authors (A.O.Z.) acknowledges the support by the Presidential scholarships for young PhDs (SP-1370.2015.5). . - ISSN 1063-777X. - ISSN 1090-6517

РУБ Physics, Applied
Рубрики:
PERIODIC ANDERSON MODEL
   INTERMEDIATE-VALENCE COMPOUNDS
   MAGNETIC PHASE-DIAGRAM
   HEAVY
   SUSCEPTIBILITY
   APPROXIMATION
   ANTIFERROMAGNETISM
   SUPERCONDUCTIVITY
   LATTICE
   METALS
Аннотация: In the framework of the modified periodic Anderson model with exchange interaction in the subsystem of localized states, it is shown that spin-charge fluctuations in quasi-two-dimensional intermetallic compounds with rare-earth ions in the mixed valence state significantly affect both the spectrum of magnetic excitations and the conditions at which the antiferromagnetic phase is realized. The spectral characteristics of the phase were obtained by the method of the diagram technique for Hubbard operators in the one-loop approximation, which allows to account for the spincharge fluctuation contributions to the components of the mass and the force operators. The developed theory allowed to quantitatively describe the pressure dependence of the Neel temperature observed in a quasi-two-dimensional antiferromagnetic heavy-fermion intermetallic compound CeRhIn5. Published by AIP Publishing.

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Публикация на русском языке Вальков, Валерий Владимирович. Проявление спин-зарядовых флуктуаций в спектральных и термодинамических свойствах квазидвумерных редкоземельных интерметаллидов [Текст] / В. В. Вальков, A. O. Злотников // Физ. низк. температур : Физико-технический институт низких температур им. Б. И. Веркина НАН Украины, 2017. - Т. 43 Вып. 2. - С. 233-244

Доп.точки доступа:
Zlotnikov, A. O.; Злотников, Антон Олегович; Вальков, Валерий Владимирович; RFBR [16-02-00073-a, 15-42-04372-r-Siberia-a]; Government of the Krasnoyarsk Region; Regional Science Foundation [07/16]; Integrated program II.2P of SB RAS [0358-2015-0002]; Presidential scholarships for young PhDs [SP-1370.2015.5]
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12.

    Phase transitions and thermodynamic properties of (NH4)(3)VO2F4 cryolite / V. D. Fokina [et al.] // Solid State Sci. - 2009. - Vol. 11, Is. 4. - P. 836-840, DOI 10.1016/j.solidstatesciences.2008.11.004. - Cited Reference Count: 17. - Гранты: The authors are grateful to Dr. SM. Mel'nikova for the permission to use the unpublished results.; This work was supported by the Russian Foundation for Basic Research (project 06-02-16102). - Финансирующая организация: Russian Foundation for Basic Research [06-02-16102] . - ISSN 1293-2558
Рубрики:
PEROVSKITE-LIKE OXYFLUORIDES
   (NH4)(3)TIOF5
   CS
   (NH4)(3)WO3F3
   DIFFRACTION
   (NH4)3VO2F4
   ELPASOLITE
   METALS
   RB
Кл.слова (ненормированные):
Oxyfluorides -- Phase transition -- Calorimetry -- Phase diagram -- Ferroelectricity -- Calorimetry -- Ferroelectricity -- Oxyfluorides -- Phase diagram -- Phase transition -- Calorimetry -- Ferroelectricity -- Halide minerals -- Phase diagrams -- Sugar (sucrose) -- Thermodynamic properties -- Calorimetric measurements -- Cubic phase -- First-order phase transitions -- Heat capacities -- Oxyfluorides -- Phase transition temperatures -- Pressure dependences -- Structural transformations -- Temperature ranges -- Phase transitions
Аннотация: Calorimetric measurements performed in a wide temperature range on (NH4)(3)VO2F4 have shown the presence of four heat capacity anomalies at T-1 = 438 K, T-2 = 244 K, T-3 = 210.2 K, T-4 = 205.1 K associated with the first order phase transitions. In accordance with the permittivity behavior, the structural transformations are of nonferroelectric nature. Pressure dependence of the phase transition temperatures has been studied by DTA under pressure. The entropy of phase transitions is analyzed mainly in the framework of the orientational disordering of NH4+ and VO2F43- ions in a cubic phase. (C) 2008 Elsevier Masson SAS. All rights reserved.

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Держатели документа:
RAS, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660074, Russia

Доп.точки доступа:
Fokina, V. D.; Фокина, Валентина Дмитриевна; Gorev, M. V.; Горев, Михаил Васильевич; Kocharova, A. G.; Кочарова, Алла Георгиевна; Flerov, I. N.; Флёров, Игорь Николаевич; Pogoreltsev, E.I.
}
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