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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Fedorov D. G., Sorokin P. B., Sakai S., Entani S., Ohtomo M., Matsumoto Y., Naramoto H.
Заглавие : Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature
Место публикации : J. Phys. Chem. Lett. - 2012. - Vol. 3, Is. 15. - P.2003-2008. - ISSN 1948-7185, DOI 10.1021/jz300625t
Примечания : Cited References: 42. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and the Molecular Spintronics Group for hospitality and fruitful collaboration. D.G.F. thanks Prof. Kazuo Kitaura for many fruitful discussions and the Next Generation SuperComputing Project, Nanoscience Program and Strategic Programs for Innovative Research (MEXT, Japan) for financial support. This work was partially supported by Russian Ministry of Education and Science (Contract No. 16.552.11.7014) (P.B.S.).
Предметные рубрики: MOLECULAR-ORBITAL METHOD
WALLED CARBON NANOTUBES
GRAPHENE NANORIBBONS
ELECTRONIC-STRUCTURE
OPTICAL-TRANSITIONS
SOLIDS
BOND
Aromatic rings
Conical surfaces
Finite length
Fragment molecular orbital methods
Graphene nanoribbons
Intrinsic curvature
Nanoribbons
Out-of-plane
Structural stress
Ключевые слова (''Своб.индексиров.''): zigzag nanoribbons--hexagonal atomic lattices--fluorine-terminated graphene
Аннотация: The atomic and electronic structure of narrow zigzag nanoribbons with finite length, consisting of graphene terminated by fluorine on one side, hexagonal (h) h-BN, and h-SiC were studied with density functional theory. It is found that the asymmetry of nanoribbon edges causes a uniform curvature of the ribbons due to structural stress in the aromatic ring plane. Narrow graphene nanoribbons terminated with fluorine on one side demonstrate a considerable out-of-plane bend, suggesting that the nanoribbon is a fraction of a conical surface. It is shown that the intrinsic curvature of the narrow nanoribbons destroys the periodicity and results in a systematic cancellation of the dipole moment. The in- and out- of-plane curvature of thin arcs allows their closure in nanorings or cone fragments of giant diameter. Using the fragment molecular orbital method, we optimized the structure of a planar giant arc and a closed ring of h-BN with a diameter of 105 nm.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Volkov N. V., Tarasov A. S., Eremin E. V., Baron F. A., Varnakov S. N., Ovchinnikov S. G.
Заглавие : Extremely large magnetoresistance induced by optical irradiation in the Fe/SiO2/p-Si hybrid structure with Schottky barrier
Коллективы : Russian Foundation for Basic Research [11-02-00367-a]; Presidium of the Russian Academy of Sciences, program Quantum Mesoscopic and Disordered Structures [20.8]; Division of Physical Sciences of the Russian Academy of Sciences, program Spin Phenomena in Solids Nanostructures and Spintronics [II.4.3]; Siberian Branch of the Russian Academy of Sciences [43, 85, 102]; Russian Ministry of Education and Science [N 02.G25.31.0043]
Место публикации : J. Appl. Phys.: American Institute of Physics, 2013. - Vol. 114, Is. 9. - Ст.093903. - P. - ISSN 0021-8979, DOI 10.1063/1.4819975
Примечания : Cited References: 31. - This study was supported by the Russian Foundation for Basic Research, Project No. 11-02-00367-a; Presidium of the Russian Academy of Sciences, program Quantum Mesoscopic and Disordered Structures, Project No. 20.8; the Division of Physical Sciences of the Russian Academy of Sciences, program Spin Phenomena in Solids Nanostructures and Spintronics, Project No. II.4.3; the Siberian Branch of the Russian Academy of Sciences, integration projects nos. 43, 85 and 102; Project of the Russian Ministry of Education and Science N 02.G25.31.0043.
Предметные рубрики: SPIN POLARIZATION
SPINTRONICS
SILICON
Аннотация: We report giant magnetoresistance (MR) effect that appears under the influence of optical radiation in common planar device built on Fe/SiO2/p-Si hybrid structure. Our device is made of two Schottky diodes connected to each other by the silicon substrate. Photo-induced MR is positive and the MR ratio reaches the values in excess of 10(4)%. The main peculiarity of the MR behavior is its strong dependence on the magnitude and the sign of the bias current across the device and, most surprisingly, upon polarity of the magnetic field. To explain such unexpected behavior of the MR, one needs to take into account contribution of several physical mechanisms. The main contribution comes from the existence of localized interface states at the SiO2/p-Si interface, which provide the spots for the photo-current conduction by virtue of the sequential tunneling through them or thermal generation and optical excitation of mobile charges. External magnetic field changes the probability of these processes due to its effect on the energy states of the conduction centers. Two possible mechanisms that may be responsible for the observed dependence of magneto-resistance on the field polarity are discussed: the effect of the Lorentz force on moving carriers and spin splitting of electrons moving in the electrostatic potential gradient (Rashba effect). The most significant observation, in our opinion, is that the observed MR effect is seen exclusively in the subsystem of minority carriers transferred into non-equilibrium state by optical excitation. We suggest that building such magneto-sensitive devices based on this mechanism may set a stage for new types of spintronic devices to emerge. (C) 2013 AIP Publishing LLC.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Myagkov V. G., Bykova L. E., Zhigalov V. S., Bon G. N.
Заглавие : Long-range chemical interactions in solid-state reactions: Effect of an inert Ag interlayer on the formation of L10-FePd in Epitaxial Pd(001)/Ag(001)/Fe(001) and Fe(001)/Ag(001)/Pd(001) trilayers
Коллективы : International Symposium on the Reactivity of Solids (18; 2014; Saint Petersburg)
Место публикации : International Symposium on the Reactivity of Solids. [[b]]ISRS-18[[/b]], 9—13 June 2014, Saint Petersburg, Russia : Book of Abstracts. - 2014. - С. 133. - ISBN 978-5-9651-0838-1
Аннотация: Diffusion is one of the unique phenomena that control major natural processes. It is a basic contributor to chemical reactions and structural transformations in solids.[1,2] Solid-state reactions, including those occurring in thin films and multilayers, comprise three successive stages: (1) breakage of reagent chemical bonds, (2) diffusion transfer of reagent atoms via a reaction product, and (3) rearrangement and formation of new bonds. The reaction rate is determined by step 2, which is the primary stage. Traditionally, solid-state diffusion of reacting atoms via a layer of a reaction product is considered to occur through an atomic exchange with nearest neighbors that leads to their random walk over a crystal lattice. The mean distance d that an atom moves over time t equals the mean-square atomic displacement 〈∆x2〉 and satisfies the Einstein equation d = 〈∆x2〉 = 2Dt. In numerous studies on solid-state reactions in thin films and multilayers, the parabolic growth of the reaction layer thickness d which satisfies the Einstein equation is presented as experimental proof of the diffusive nature of the reaction.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Khyzhun O. Y., Chimitova O. D., Molokeev M. S., Gavrilova T. A., Bazarov B. G., Bazarova J. G.
Заглавие : Electronic structure of β-RbNd(MoO4)2 by XPS and XES
Коллективы : Ministry of Education and Science of the Russian Federation; RFBR [12-02-90806-mol_rf_nr]
Место публикации : J. Phys. Chem. Solids. - 2015. - Vol. 77. - P.101-108. - ISSN 0022-3697, DOI 10.1016/j.jpcs.2014.09.012
Примечания : Cited References: 52. - This study was partially supported by the Ministry of Education and Science of the Russian Federation and RFBR Grant 12-02-90806-mol_rf_nr.
Предметные рубрики: RAY-EMISSION-SPECTROSCOPY
CRYSTAL-STRUCTURE
PHOTOELECTRON-SPECTROSCOPY
LUMINESCENCE PROPERTIES
VIBRATIONAL PROPERTIES
PHOTOEMISSION SPECTRA
OPTICAL-PROPERTIES
TERNARY MOLYBDATE
AB-INITIO
SYSTEM
Ключевые слова (''Своб.индексиров.''): inorganic compounds--chemical synthesis--photoelectron spectroscopy--x-ray diffraction--electronic structure
Аннотация: β-RbNd(MoO4)2 microplates have been prepared by the multistage solid state synthesis method. The phase composition and micromorphology of the final product have been evaluated by XRD and SEM methods. The electronic structure of β-RbNd(MoO4)2 molybdate has been studied employing the X-ray photoelectron spectroscopy (XPS) and X-ray emission spectroscopy (XES). For the molybdate, the XPS core-level and valence-band spectra, as well as XES bands representing energy distribution of the Mo 4d- and O 2p-like states, have been measured. It has been established that the O 2p-like states contribute mainly to the upper portion of the valence band with also significant contributions throughout the whole valence-band region. The Mo 4d-like states contribute mainly to a lower valence band portion
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Kveglis L. I., Kuzovnikov A. V., Timofeev I. V.
Заглавие : The self-organization of tetrahedrally close-packed structures in magnetic nanocrystalline Tb-Fe and Co-Pd films
Коллективы : International Conference on Mechanical Spectroscopy and Relaxation Phenomena in Solids (3; 2006; Cracow, Poland)
Место публикации : Mechanical spectroscopy III: Mechanical spectroscopy and relaxation phenomena IN SOLIDS. Ser. Solid state phenomena: Trans tech publications LTD, 2006. - Vol. 115. - P.267-273. - ISBN 1012-0394. - ISBN 3-908451-24-8
Примечания : Cited References: 19
Предметные рубрики: AMORPHOUS FILMS
Ключевые слова (''Своб.индексиров.''): dissipative structures--explosive crystallization--thermal conductivity--tb-fe films--co-pd films
Аннотация: The self-organization of an atomic structure in Tb30Fe70 and Co50Pd50 films possessing of high values of the perpendicular magnetic anisotropy (PMA) constant (K perpendicular to similar to 10(6) erg/cm(3)) is investigated by transmission electron microscopy. The crystallization of the films is realized in an explosive way with formation of different dissipative structures from the initial nanocrystalline state. In present work the structural model of a thin film in mezzo-scale and the correlation of a structure with magnetic properties are discussed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lundin A. A., Zobov V. E.
Заглавие : Order dependence of the profile of the intensities of multiple-quantum coherences
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 120, Is. 5. - P.762-771. - ISSN 1063, DOI 10.1134/S1063776115040093. - ISSN 10906509(eISSN)
Примечания : Cited References:62
Предметные рубрики: PARAMAGNETIC SPIN SYSTEMS
FREE-INDUCTION DECAY
NMR-SPECTRA
AUTOCORRELATION FUNCTIONS
FLUCTUATION SPECTRUM
TEMPERATURE DYNAMICS
LINE-SHAPE
SOLIDS
IRREVERSIBILITY
BEHAVIOR
Аннотация: A modification of the widespread phenomenological model theory of multiple-quantum (MQ) nuclear magnetic resonance spectra of a single cluster of correlated spins has been developed. In contrast to the mentioned theory, the size distribution of such clusters has been consistently taken into account. To obtain the distribution, solutions for the amplitudes of the expansion in the complete set of orthogonal operators are used. Expressions specifying the dependence of the profile of the intensities of MQ coherences on their number n (order) have been obtained. The total form of the dependence has been evaluated by means of the numerical implementation of the resulting expressions. The asymptotic expressions for large n values (wings of the spectrum) have been obtained analytically by the saddle-point method. It has been shown that the dependence under study has a Gaussian central part and exponential wings. The results obtained are in agreement with the previous calculations for some model systems and existing experimental data.
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Вид документа : Статья из сборника (выпуск продолж. издания)
Шифр издания :
Автор(ы) : Mironov V. L., Karavaisky A. Yu.
Заглавие : Temperature dependent dielectric model at 1.4 GHz for an agricultural soil thawed and frozen
Коллективы : International Siberian Conference on Control and Communications
Место публикации : Int. Sib. Conf. on Control and Communicat. (SIBCON 2015): Proceedings: IEEE-Institute Electrical and Electronics Engineers, 2015. - P.1-4. - , DOI 10.1109/SIBCON.2015.7147092
Примечания : Cited References:9
Ключевые слова (''Своб.индексиров.''): agricultural soil--dielectric model--moisture--remote sensing--temperature--thawed and frozen soil--agriculture--frozen soils--mixing--moisture--refractive index--remote sensing--soil moisture--soils--temperature--thawing--agricultural soils--complex refractive index--dielectric measurements--dielectric modeling--measurements of--mixing models--soil solids--temperature dependent--soil surveys
Аннотация: A mono-frequency dielectric model for the agricultural soil both thawed and frozen has been developed. The model is based on the soil dielectric measurements carried out in the ranges of volumetric moisture from 0,03 to 0,51 cm3/ cm3, dry soil density from 1.12 to 1.64 g/cm3, and temperature from -30 to 25°C (heating run), at the frequency of 1.4 GHz used in the SMOS mission. To fit the results of measurements of the soil complex refractive index (CRI) as a function of soil moisture, the refractive mixing model was applied. As a result, the parameters of the refractive mixing model linked to soil solids, as well as the bound, transient, and free soil water components were derived as a function of temperature. The error of the proposed dielectric model was shown to be in the order of the dielectric measurement error itself. © 2015 IEEE.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Shneyder E. I., Korshunov M. M., Makarov I. A.
Заглавие : Doping dependent band structure and pairing in strongly correlated electron systems of high-Tc cuprates
Коллективы : International symposium on strong nonlinear vibronic and electronic interactions in solids
Место публикации : V International symposium on strong nonlinear vibronic and electronic interactions in solids: program, book of abstracts . - 2015. - Ст.O18. - P.28
Примечания : Библиогр.: 1 назв.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Makarov I. A., Ovchinnikov S. G., Shneyder E. I., Kozlov P. A.
Заглавие : Polaronic effects in the strongly-correlated systems with strong electron-phonon interaction
Коллективы : International symposium on strong nonlinear vibronic and electronic interactions in solids
Место публикации : V International symposium on strong nonlinear vibronic and electronic interactions in solids: program, book of abstracts . - 2015. - Ст.O18. - P.28
Примечания : This work is supported by the Russian scientific foundation, the grant 14-02-00061
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Nikolaev S. V., Kuz’min V. I., Ovchinnikov S. G.
Заглавие : Electronic structure of the Hubbard and t-J models within the cluster perturbation theory in the X-operators representa
Место публикации : V Int. symp. on strong nonlinear vibronic and electronic int. in solids: program, book of abstracts. - 2015. - Ст.O20. - С. 30
Примечания : Библиогр.: 2 назв.
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11.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zobov V. E., Lundin A. A.
Заглавие : Effect of intramolecular interaction on time growth of second moment of multiple quantum NMR in solids
Место публикации : INTERNATIONAL CONFERENCE ON RESONANCES IN CONDENSED MATTER: ALTSHULER100. Ser. Journal of Physics Conference Series: IOP PUBLISHING LTD, 2011. - Vol. 324: International Conference on Resonances in Condensed Matter (JUN 21-25, 2011, Kazan, RUSSIA). - Ст.12010. - ISBN 1742-6588, DOI 10.1088/1742-6596/324/1/012010
Примечания : Cited References: 12
Предметные рубрики: COHERENCES
DYNAMICS
Ключевые слова (''Своб.индексиров.''): dipole dipole interactions--double-quantum--intramolecular interactions--multiple quantum nmr--nuclear spin system--quantum spectrum--rate increase--second moments--solids containing methyl groups--time dependence--functional groups--quantum optics--solids--spin dynamics--hamiltonians
Аннотация: The time dependence of the NMR multiple quantum spectrum in solids containing methyl groups is investigated. We studied both of types of the nuclear spin systems: namely linking by secular part of the mutual dipole-dipole interaction and linking by effective double quantum Hamiltonian. It is revealed for the first type of systems the rate with the time of the growing up of the second moment when intramolecular interaction is present becomes less in compare with situation when a strong intramolecular interaction is absent. On the contrary for the second type of Hamiltonian the above rate increases.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Zamkova N. G., Zinenko V. I.
Заглавие : Lattice dynamics, ferroelectric and antiferroeelctric instabilities, and the ferroelectric phase transition in disordered PbB(1/2)' B(1/2)'' O(3) (B ' = Ga, In, Lu; B '' = Nb, Ta) solid solutions
Разночтения заглавия :авие SCOPUS: Lattice dynamics, ferroelectric and antiferroeelctric instabilities, and the ferroelectric phase transition in disordered PbB′ 1/2B″1/2O3 (B′ = Ga, In, Lu; B″ = Nb, Ta) solid solutions
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2008. - Vol. 106, Is. 6. - P1109-1117. - ISSN 1063-7761, DOI 10.1134/S1063776108060101
Примечания : Cited References: 29
Предметные рубрики: STATISTICAL-MECHANICS
PEROVSKITES
CRYSTALS
ORDER
RELAXOR
BATIO3
PBTIO3
Ключевые слова (''Своб.индексиров.''): crystal lattices--ferroelectricity--lattice vibrations--solids--ferroelectric (barium strontium titanate)--ferroelectric phase transitions--lattice (co)--lattice dynamics--vibration spectrum--ferroelectric materials
Аннотация: The lattice vibration spectra, rf permittivity, and dynamic Born charges of disordered PbB(1/2)'B(1/2)'' O(3) (B' = Ga, In, Lu; B '' = Nb, Ta) solid solutions are calculated in terms of the generalized Gordon-Kim model. All the compounds are found to have soft modes related to the center (Gamma(15)) and boundary point R (R(15)) of the Brillouin zone; the frequencies of these modes are close. The ferroelectric phase transition temperatures and the spontaneous polarization in the ferroelectric phase are calculated for the solid solutions using a model Hamiltonian in the local mode approximation and the Monte Carlo method. These temperatures for the tantalum compounds are found to be higher than for the niobium compounds, and temperature t(s) increases with the atomic number of ion B'. A model where the antiferroelectric state is related to the condensation of modes Gamma(15) and R(15) is proposed. It is found that, for all compounds except for PbSc(1/2)Nb(1/2)O(3) and PbSc(1/2)Ta(1/2)O(3), the ferroelectric phase, which is only related to the condensation of mode R(15), and the antiferroelectric phase have similar energies. In PbIn(1/2)Ta(1/2)O(3), the antiferroelectric phase turns out to be energetically favorable.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ivanov Y. N., Sukhovskii A. A., Aleksandrova I. P., Totz J., Michel D.
Заглавие : Nuclear spin resonance study of the ion mobility in a KHSeO4 crystal
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2004. - Vol. 46, Is. 10. - P1845-1850. - ISSN 1063-7834, DOI 10.1134/1.1809417
Примечания : Cited References: 15
Предметные рубрики: POTASSIUM HYDROGEN SULFATE
EXCHANGE NMR
SOLIDS
Аннотация: The ion mobility in a crystal of partially deuterated potassium hydroselenate (KHSe) was studied using nuclear spin resonance (NSR) of H-1, H-2, Se-77, and K-39 in a wide temperature range. The temperature dependences of the deuterium NSR spectra above 360 K exhibit changes in the line shape characteristic of chemical exchange processes. These exchange processes were studied in detail using two-dimensional H-2 NSR spectroscopy. It was ascertained that the exchange between deuterons of hydrogen bonds take place in the entire temperature range under study. However, the measured conductivity was approximately one-hundredfold lower than that estimated from the exchange frequencies. It was assumed that the low conductivity in the temperature range under study is caused by closed dimers of SeO4 groups in the KHSe structure. (C) 2004 MAIK "Nauka / Interperiodica".
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gorev M. V., Flerov I. N., Tressaud A., Durand E.
Заглавие : The p-T phase diagram of ammonium hexafluoroaluminate
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2002. - Vol. 14, Is. 25. - P6447-6453. - ISSN 0953-8984, DOI 10.1088/0953-8984/14/25/312
Примечания : Cited References: 17
Предметные рубрики: NUCLEAR MAGNETIC-RESONANCE
TRANSITIONS
MOTIONS
F-19
H-1
Ключевые слова (''Своб.индексиров.''): entropy--hydrostatic pressing--mathematical models--order disorder transitions--phase diagrams--specific heat of solids--ammonium hexafluoroaluminate--crolite--elpasolite--ammonium compounds
Аннотация: The heat capacity and the effect of hydrostatic pressure on structural phase transitions in ammonium hexafluoroaluminate, (NH4)(3)AlF6, have been studied. Two heat capacity anomalies have been found with maxima at T-1 = 218.5 +/- 0.5 K and T-2 = 179 +/- 2 K. Respective entropy changes of phase transitions are DeltaS(1) = 15.3 +/- 0.5 J mol(-1) K-1 and DeltaS(2) = 2.5 +/- 0.5 J mol(-1) K-1. It is shown that the p-T phase diagram of this compound is rather complex and contains a triple point (p(tp) = 0.12 GPa, T-tp = 221 K) and high-pressure phase. The mechanism of transformations and generalized p-T phase diagram for compounds of the (NH4)(3)(MF6)-F-III family are discussed within the framework of the rotational order-disorder model.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Roessli B., Staub U., Amato A., Herlach D., Pattison P., Sablina K. A., Petrakovskii G. A.
Заглавие : Magnetic phase transitions in the double spin-chains compound LiCu2O2
Место публикации : Physica B. - 2001. - Vol. 296, Is. 4. - P.306-311. - ISSN 0921-4526, DOI 10.1016/S0921-4526(00)00574-3
Примечания : Cited References: 17
Предметные рубрики: ORDERED MOMENT
COPPER
CRYSTAL
LI2CUO2
Ключевые слова (''Своб.индексиров.''): muon-spin rotation--spin ladder--magnetic ordering--licu2o2--crystal structure--lithium compounds--magnetic anisotropy--magnetic field effects--magnetic relaxation--magnetization--order disorder transitions--specific heat of solids--x ray diffraction analysis--anisotropic line broadening--muon spin rotation--spin ladder--antiferromagnetic materials
Аннотация: We report high-resolution X-ray diffraction, muon-spin-rotation spectroscopic and specific heat measurements in the double spin-chains compound LiCu2O2. The X-ray diffraction results show that the crystal structure of LiCu2O2 is orthorhombic down to T = 10 K. Anisotropic line-broadening of the diffraction peaks is observed, indicating disorder along the spin chains. Muon-spin relaxation and specific heat measurements show that LiCu2O2 undergoes a phase transition to a magnetic ordered state at T-1 similar to 24 K. The specific heat data exhibits a second lambda -like peak at T-2 similar to 32.5 K, which increases with increasing magnetic field in a similar way to that found in spin-ladder compounds. (C) 2001 Elsevier Science B.V. All rights reserved.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S.
Заглавие : Employment of curvilinear coordinates in ab initio calculations of insulators using pseudopotentials
Место публикации : Phys. Solid State: AMER INST PHYSICS, 1999. - Vol. 41, Is. 2. - P213-218. - ISSN 1063-7834, DOI 10.1134/1.1131090
Примечания : Cited References: 17
Предметные рубрики: ELECTRONIC-STRUCTURE CALCULATIONS
ALKALINE-EARTH OXIDES
HIGH-PRESSURE
FORMALISM
SOLIDS
Аннотация: The standard ab initio scheme for calculating the structure of crystals using nonlocal pseudopotentials is modified for use in curvilinear coordinates. A method for solving the Poisson equation for the Coulomb potential in a curved space in the k representation is found. It is shown in the example of calculations for crystals of insulators having an NaCl structure that the employment of a curved space permits a very significant decrease in the required size of the basis set. (C) 1999 American Institute of Physics. [S1063-7834(99)01102-8].
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zobov V. E., Ivanov Y. N., Popov M. A., Livshits A. I.
Заглавие : Orientational dependence of the tails of dipole-broadened NMR spectra in crystals
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 1999. - Vol. 88, Is. 1. - P157-167. - ISSN 1063-7761, DOI 10.1134/1.558778
Примечания : Cited References: 36
Предметные рубрики: NUCLEAR-DOUBLE-RESONANCE
FLUCTUATION SPECTRUM
CROSS-RELAXATION
SOLIDS
DIFFUSION
MEMORY
SHAPE
Аннотация: This paper describes experimental and theoretical studies of the tails of the dipole-broadened nuclear magnetic resonance (NMR) absorption spectra of F-19 in isomorphic single crystals of BaF2 and CaF2 with the magnetic field directed along three crystallographic axes. The results obtained by directly measuring the derivative of the tail of the NMR absorption spectrum and the falloffs of the Engelsberg-Lowe free precession after Fourier transformation qualitatively agree. It is shown that the shape of the tail is well described by an exponential function in which the orientational dependence of the exponent does not reduce to variation of the second moment. The observed shape of the tail and the orientational dependence of its parameters are explained on the basis of a self-consistent fluctuating-local-field theory. Nonlinear integral equations are derived for the correlation functions, taking into account the changes of the actual number of nearest neighbors caused by the anisotropy of the dipole-dipole interaction and the contribution of lattice sums with loops. The equations are solved numerically. Good agreement is obtained for the computed dropoffs of the free precession, the NMR spectra, and the cross-polarization rates with the experimental results. (C) 1999 American Institute of Physics. [S1063-7761(99)02401-4].
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zobov V. E., Lundin A. A.
Заглавие : Second moment of multiple-quantum NMR and a time-dependent growth of the number of multispin correlations in solids
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2006. - Vol. 103, Is. 6. - P904-916. - ISSN 1063-7761, DOI 10.1134/S1063776106120089
Примечания : Cited References: 39
Предметные рубрики: NUCLEAR-MAGNETIC-RESONANCE
LINE-SHAPE
SPIN SYSTEMS
DYNAMICS
SPECTRA
COHERENCES
STATE
BEHAVIOR
CRYSTAL
MODEL
Ключевые слова (''Своб.индексиров.''): correlation methods--mathematical models--nuclear magnetic resonance spectroscopy--spectrum analysis--time series analysis--four-spin time correlation--multispin correlations--second moment--time power series--quantum theory
Аннотация: The time evolution of multispin correlations (the growth of the number of correlated spins as a function of time) can be observed directly using the multiple-quantum nuclear magnetic resonance spectroscopy of solids. A quantity related to this number, namely, the second moment n(2)(t) of the intensity distribution of coherences of different orders in the multiple-quantum spectrum can be calculated using the theory proposed in this work. An approach to the calculation of the four-spin time correlation function through which this moment is expressed is developed. The main sequences of contributions in the expansion of this function into a time power series are summed using the approximation of a large number of neighbors both for systems with a secular dipole-dipole interaction and for systems with a nonsecular effective interaction. An exponential dependence of n(2)(t) is obtained. The value of n(2)(t) is additionally calculated using an expansion in terms of orthogonal operators for three model examples corresponding to different limiting realizations of spin systems. It is shown that the results of the microscopic theory at least qualitatively agree with both the results obtained for model examples and experimental results obtained recently for adamantane.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vasiliev A. N., Popova E. A., Bezmaternykh L. N., Temerov V. L., Hiroi Z.
Заглавие : Specific heat of YFe3(BO3)(4), Y0.5Gd0.5Fe3(BO3)(4), and GdFe3(BO3)(4)
Разночтения заглавия :авие SCOPUS: Specific heat of YFe3(BO3)4, Y 0.5Gd0.5Fe3(BO3)4, and GdFe3(BO3)4
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2006. - Vol. 102, Is. 2. - P262-265. - ISSN 1063-7761, DOI 10.1134/S1063776106020075
Примечания : Cited References: 10
Предметные рубрики: TRIGONAL GDFE3(BO3)(4)
Ключевые слова (''Своб.индексиров.''): antiferromagnetism--gadolinium compounds--heat transfer--ions--magnetic fields--single crystals--temperature measurement--yttrium compounds--magnetic entropy--magnetic system--reorientational transitions--scaling procedure--specific heat of solids
Аннотация: The specific heat was measured in the range 0.4-300 K in YFe3(BO3)(4), Y0.5Gd0.5Fe3(BO3)(4), and GdFe3(BO3)(4) single crystals. Sharp anomalies were found at temperatures of first-order structural, second-order antiferromagnetic, and first-order spin-reorientational transitions. A Neel temperature of about 37 K was found to be virtually independent of presence of rare-earth ions, indicating rather weak coupling of Gd and Fe subsystems. The contribution of the magnetic system to specific heat was separated through the scaling procedure allowing determination of the magnetic entropy of Fe and Gd subsystems. At the lowest temperatures, the specific heat in GdFe3(BO3)(4) exhibits a Schottky-type anomaly, which is due to Gd3+ eightfold degenerate ground-level splitting by the internal magnetic field of the Fe subsystem of about 7 T.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Deich L. I.
Заглавие : Low-frequency raman-scattering in glasses
Разночтения заглавия :авие SCOPUS: Low-frequency Raman scattering in glasses
Место публикации : Phys. Rev. B. - 1995. - Vol. 51, Is. 13. - P.8131-8139. - ISSN 0163-1829, DOI 10.1103/PhysRevB.51.8131
Примечания : Cited References: 32
Предметные рубрики: AMORPHOUS SOLIDS
VITREOUS SILICA
THERMAL-CONDUCTIVITY
LIGHT-SCATTERING
TEMPERATURE
STATES
MODES
HEAT
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