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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S., Udod L. V., Sitnikov M. N., Velikanov D. A., Gorev M. V., Molokeev M. S., Galyas A. I., Yanushkevich K. I.
Заглавие : Magnetic and electrical properties of bismuth cobaltite Bi24(CoBi)O40 with charge ordering
Место публикации : Phys. Solid State. - 2012. - Vol. 54, Is. 10. - P.2005-2014. - ISSN 1063-7834, DOI 10.1134/S106378341210006X
Примечания : Cited References: 22. - This study was supported by the Russian Foundation for Basic Research (project nos. 09-02-92001-NNS_a, 12-02-00125-a, and 11-02-98004-r_sibir'_a)
Предметные рубрики: Thermoelectric-power
Co3O4
Conductivity
Transition
Аннотация: The compound Bi24(CoBi)O40 has been synthesized using the solid-phase reaction method. The temperature and field dependences of the magnetic moment in the temperature range 4 K T 300 K and the temperature dependences of the EPR line width and g-factor at temperatures 80 K T 300 K have been investigated. The electrical resistivity and thermoelectric power have been measured in the temperature range 100 K T 1000 K. The activation energy has been determined and the crossover of the thermoelectric power from the phonon mechanism to the electron mechanism with variations in the temperature has been observed. The thermal expansion coefficient of the samples has been measured in the temperature range 300 K T 1000 K and the qualitative agreement with the temperature behavior of the electrical resistivity has been achieved. The electrical and structural properties of the compound have been explained in the framework of the model of the electronic-structure transition with inclusion of the exchange and Coulomb interactions between electrons and the electron-phonon interaction.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Makovetskii G., Demidenko O. F., Galyas A., Yanushkevich K., Aplesnin S. S., Romanova O. B., Ryabinkina L. I.
Заглавие : Magnetic and thermoelectric properties of the Mn1-X Ni (X) S solid solutions
Место публикации : J. Korean Phys. Soc. - 2013. - Vol. 62, Is. 12. - P.2059-2062. - ISSN 0374-4884, DOI 10.3938/jkps.62.2059
Примечания : Cited References: 9. - This study was supported by the Russian Foundation for Basic Research project No. 09-02-92001-NNS_a; No.12-02-90004 Bel_a; No. 12-02-00125_a; No. 11-02-98018 r_sibir_a, F12R-060
Предметные рубрики: NICKEL SULPHIDE
TRANSITION
Ключевые слова (''Своб.индексиров.''): antiferromagnetic materials--semiconductor conductivity--manganese sulphides
Аннотация: The new sulphide Mn1-X Ni (X) S (0X a parts per thousand currency sign 0.1) solid solutions are synthesized. The structural, magnetic, electric and thermoelectric properties of the obtained materials have been studied. The X-ray diffraction analysis has shown that the synthesized Mn1-X Ni (X) S samples have a NaCl-type FCC lattice. The Mn1-X Ni (X) S samples are antiferromagnets with the Neel temperature (T (N) T (N) . The conductivity type change from the hole to the electronic at X 0.05 is revealed on the basis of the thermoelectric power measurements. The resistivity and thermopower behaviors are explained in terms of the impurity subband formation into MnS electron excitation gap.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Eliseeva N. S., Kuzubov A. A., Ovchinnikov S. G., Serzhantova M. V., Tomilin F. N., Fedorov A. S.
Заглавие : Theoretical study of the magnetic properties of ordered vacancies in 2D hexagonal structures: Graphene, 2D-SiC, and h-BN
Место публикации : JETP Letters. - 2012. - Vol. 95, Is. 11. - P.555-559. - ISSN 0021-3640, DOI 10.1134/S0021364012110045
Примечания : Cited References: 29
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aver'yanov E. M.
Заглавие : Influence of nematic and smectic orders on polarizability of molecules of ethyl-p-(4-ethoxybenzylideneamino-)alpha-methyl cinnamate liquid crystals
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2013. - Vol. 55, Is. 11. - P.2391-2396. - ISSN 1063-7834, DOI 10.1134/S1063783413110048
Примечания : Cited References: 16
Предметные рубрики: TRANSITION
MBBA
Аннотация: Experimental values of the polarizability tensor gamma components of molecules of ethyl-p-(4-ethoxybenzylideneamino-)alpha-methyl cinnamate liquid crystals in the nematic and smectic A phases have been obtained. Quadratic dependences of the longitudinal, gamma (l) , and transverse, gamma (t) , components, the mean value , and anisotropy Delta gamma in both phases have been established as functions of the orientational order parameter S of molecules in a maximally wide range of S. The nematic-smectic A phase transition with a continuous variation of S manifests itself as kinks in the linear dependences of , Delta gamma, and gamma (l) on S (2) and does not influence the dependence gamma (t) (S (2)). The observed dependences have been derived in the framework of the theory of the nematic-smectic A phase transition. The factors responsible for different influences of the orientational and positional orderings of molecules on the polarizability parameters have been determined.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavriliuk A. G., Struzhkin V. V., Ovchinnikov S. G., Yu Y., Korshunov M. M., Mironovich A. A., Lin J. F., Jin C. Q.
Заглавие : P-T phase diagram of iron arsenide superconductor NdFeAsO0.88F0.12
Место публикации : Europhys. Lett. - 2012. - Vol. 100, Is. 4. - Ст.46005. - ISSN 0295-5075, DOI 10.1209/0295-5075/100/46005
Примечания : Cited References: 26. - This work is supported by DOE (grant No. DE-FG02-02ER45955), by the Russian Foundation for Basic Research (grants 11-02-00291-a, 11-02-00636-a, 12-02-90410_Ukr-a, 12-02-31534-a), by the RAS Program "Strongly correlated electronic systems", by the Russian Ministry of Science (grants 01.164.12.HB11, 16.518.11.7021), Presidium of RAS programs "Quantum physics of condensed matter" project 20.7 and "Matter at high density of energy" project 2.16, FCP Scientific and Research-and-Educational Personnel of Innovative Russia for 2009-2013 (GK 2011-1.3.1-121-018 and GK 16.740.12.0731). Work at UT Austin is supported by Energy Frontier Research in Extreme Environments (EFree) and the Carnegie/DOE Alliance Center (CDAC). SGO and MMK were partially supported by the Leading scientific schools of Russia (NSh 1044-2012.2). MMK acknowledges support from the Dynasty Foundation and ICFPM.
Предметные рубрики: TRANSITION
METAL
Аннотация: NdFeAsO0.88F0.12 belongs to the recently discovered family of high-T-C iron-based superconductors. We have studied the influence of high pressure on transport properties of this material at low temperatures using the four-probe electrical conductivity technique in a diamond cell. Contrary to La-based compounds, we did not observe a maximum in T-C under pressure. Under compression, T-C drops rapidly as a linear function of pressure with the slope k = -2.8 +/- 0.1 K/GPa. Under decompression, the behavior is completely reversible. The extrapolated value of T-C at zero pressure is about T-C(0) = 51.7 +/- 0.4 K. At pressures higher than similar to 18.4 GPa, the superconducting state disappears at all measured temperatures, although electrical resistance changes slope dramatically and shows a concave behavior. These observations may be related to the Kondo effect or to a weak localization of two-dimensional carriers at high pressures and low temperatures below similar to 45 K, indicating a competition mechanism with the superconducting phase. On the bases of our experimental data, we propose a tentative P-T phase diagram of NdFeAsO0.88F0.12. Copyright (C) EPLA, 2012
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kartashev A. V., Molokeev M. S., Isaenko L. I., Zhurkov S. A., Fokina V. D., Gorev M. V., Flerov I. N.
Заглавие : Heat capacity and structure of Rb2KMeO3F3 (Me: Mo, W) elpasolites
Коллективы : Siberian Branch of the Russian Academy of Sciences [34]; Russian Federation for the Support of Leading Scientific Schools of the Russian Federation [NSh-4645.2010.2]
Место публикации : Solid State Sci.: ELSEVIER SCIENCE BV, 2012. - Vol. 14, Is. 1. - P.166-170. - ISSN 1293-2558, DOI 10.1016/j.solidstatesciences.2011.11.019
Примечания : Cited References: 12. - This study was supported by the Siberian Branch of the Russian Academy of Sciences (Grant no. 34) and the Council on Grants from the President of the Russian Federation for the Support of Leading Scientific Schools of the Russian Federation (NSh-4645.2010.2).
Предметные рубрики: T PHASE-DIAGRAM
Rb2KMoO3F3
TRANSITION
Ключевые слова (''Своб.индексиров.''): oxyfluorides--crystal structure--phase transition--calorimetry
Аннотация: X-ray and heat capacity measurements were performed on Rb2KMoO3F3 and Rb2KWO3F3 single crystals. A significant difference in the thermal parameters of atoms in 4a and 8c sites of Fm-3m structure was found, which depended on the central atom. Calorimetric measurements have revealed the heat capacity anomalies at 195 and 67 K, respectively, in Rb2KMoO3F3 and Rb2KWO3F3. The standard molar enthalpy and entropy were determined. Entropy changes associated with phase transitions in oxyfluorides under study and related Rb2KTiOF5 are discussed. 2011 Elsevier Masson SAS. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krasnov P. O., Eliseeva N. S., Kuzubov A. A.
Заглавие : Interaction of Scandium and Titanium Atoms with a Carbon Surface Containing Five- and Seven-Membered Rings
Коллективы : Ministry of Education and Science of the Russian Federation
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 114, Is. 1. - P.80-84. - ISSN 1063-7761, DOI 10.1134/S1063776111160059. - ISSN 1090-6509
Примечания : 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).
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Anan'eva Y. E., Fedorov A. S., Tomilin F. N., Krasnov P. O.
Заглавие : Quantum-chemical calculations on the stability and mobility of vacancies in graphene
Место публикации : Russ. J. Phys. Chem. A: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 86, Is. 7. - P.1088-1090. - ISSN 0036-0244, DOI 10.1134/S0036024412070126
Примечания : Cited References: 18
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TRANSITION
POINTS
METALS
LAYERS
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Fedorov A. S., Eliseeva N. S., Tomilin F. N., Avramov P. V., Fedorov D. G.
Заглавие : High-capacity electrode material BC3 for lithium batteries proposed by ab initio simulations
Место публикации : Phys. Rev. B: American Physical Society, 2012. - Vol. 85, Is. 19. - Ст.195415. - ISSN 1098-0121, DOI 10.1103/PhysRevB.85.195415
Примечания : Cited References: 22. - We thank the Institute of Computer Modeling (Siberian Division, Russian Academy of Sciences, Russia), the Joint Supercomputer Center of the Russian Academy of Sciences, the supercomputer center of the Institute of Space and Information Technologies of the Siberian Federal University, and the supercomputer center of the Moscow State University (SKIF-MGU) for providing an opportunity to use their computers for performing all calculations. The work was supported by Russian Foundation for Basic Research Grant No. 12-02-00640-a and federal program Grant No. 1.3.2, "Scientific and pedagogical specialists in innovation Russia 2009-2013."
Предметные рубрики: TRANSITION
GRAPHITE
POINTS
CARBON
Аннотация: The absorption energy and diffusion rates of lithium atoms inside graphitelike boron carbide (BC3) crystal are investigated by the ab initio pseudopotential density-functionalmethod using generalized gradient approximation. It is shown that lithium may effectively intercalate this structure with the maximum lithium concentration corresponding to Li2BC3 stoichiometry, which is threefold in comparison to lithium in graphite. The potential barrier values for lithium diffusion both at low and maximum concentration are about 0.19 eV, so lithium atoms inside the BC3 structure can move easily. These findings suggest that boron carbide looks like a good candidate as an anode material in lithium ion batteries.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Krasnov P. O., Ignatova N. Y., Fedorov A. S., Tomilin F. N.
Заглавие : Thermodynamic stability and electron structure of polymeric sandwich complexes of porphyrins with different metals
Место публикации : Russ. J. Phys. Chem. A: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 86, Is. 10. - P.1567-1569. - ISSN 0036-0244, DOI 10.1134/S0036024412100159
Примечания : Cited References: 14
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TRANSITION
Ключевые слова (''Своб.индексиров.''): porphyrins--sandwich complexes--electron structure--thermodynamic stability
Аннотация: The thermodynamic stability of different conformers of the polymeric sandwich structures of metalloporphyrins (MeP) is studied by means of quantum chemistry. The possibility of forming stable layered BaP, SrP, ScP, YP, and ZrP structures with shielded and retarded conformation is demonstrated. Shielded conformers are preferable in the case of SrP, BaP, and ScP complexes, while retarded conformers are most advantageous for YP and ZrP complexes. Based on the results from calculating the electron structure of the investigated compounds, we find that SrP and BaP are semiconductors and ScP, YP, and ZrP are electrical conductors.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Eliseeva N. S., Krasnov P. O., Tomilin F. N., Fedorov A. S., Lykhin A. O.
Заглавие : Theoretical investigation of the atomic and electronic structure of LixBC3 intercalated compounds
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 114, Is. 6. - P.1018-1021. - ISSN 1063-7761, DOI 10.1134/S1063776112040103
Примечания : Cited References: 23
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
BC3
TRANSITION
CARBON
Аннотация: LixBC3 intercalated compounds with various configurations are studied for their possible application as electrode materials for lithium current sources. For this purpose, the band structure and the density of states were calculated for each structure, and energy stability and possible deformations due to a change in the unit cell volume during intercalation are investigated.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Litasov K. D., Shatskiy A. F., Ovchinnikov S. G., Popov Z. I., Ponomarev D. S., Ohtani E.
Заглавие : Phase transformations of Fe3N-Fe4N iron nitrides at pressures up to 30 GPa studied by in situ X-ray diffractometry
Коллективы : Ministry of Education and Science of the Russian Federation [14.B37.21.1261, 14.B25.31.0032]; Siberian Branch, Russian Academy of Sciences [97]
Место публикации : JETP Letters. - 2014. - Vol. 98, Is. 12. - P.805-808. - ISSN 0021-3640, DOI 10.1134/S0021364013250140. - ISSN 1090-6487
Примечания : Cited References: 23. - This work was supported by the Ministry of Education and Science of the Russian Federation (project nos. 14.B37.21.1261 and 14.B25.31.0032) and, in part, by the Siberian Branch, Russian Academy of Sciences (integration project no. 97 for 2012-2014). The experiments were performed in cooperation between the Sobolev Institute of Geology and Mineralogy, Siberian Branch, Russian Academy of Sciences, and Tohoku University (Global Center of Excellence program "Advanced Science and Technology Center for the Dynamic Earth").
Предметные рубрики: EQUATION-OF-STATE
MAGNETIC-PROPERTIES
EPSILON-Fe3N1+X
1ST-PRINCIPLES
DIFFRACTION
GAMMA-Fe4N
TRANSITION
Fe4N
Аннотация: The parameters of the equation of state of the stable epsilon-Fe3Nx (where x = 0.8) nitride in the Fe-N system have been determined at pressures up to 30 GPa and temperatures up to 1273 K. The parameters V-0 = 81.48(2) angstrom(3), K-T = 162(3) GPa, K-T = 4.0 = 1.66(2), gamma(0) = 555 K, and q = 1 have been determined for epsilon-Fe3N0.8 by the approximation of the P V T data with the Vinet equation of state and the thermal parameters within the formalism. No anomalous change in the volume of the cell owing to possible magnetic transitions has been revealed. The instability of Fe4N at high pressures and Fe3N in the presence of a deficit of nitrogen in the system has been established. The stable phase in the temperature range of 300-673 K and the pressure range of 20-30 GPa is epsilon-Fe3N rather than epsilon-Fe3N0.8.
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13.

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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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aver'yanov E. M.
Заглавие : Orientational order and polarizability of molecules in a nematic liquid crystal
Место публикации : Phys. Solid State. - 2014. - Vol. 56, Is. 5. - P.1058-1063. - ISSN 1063-7834, DOI 10.1134/S1063783414050035
Примечания : Cited References: 17
Предметные рубрики: NORMAL-BUTYLANILINE MBBA
INTERNAL-ROTATION
TRANSITION
PHASE
Аннотация: The influence of the orientational order of molecules in a nematic liquid crystal on the mean value ?? and anisotropy ?? of the molecular polarizability has been studied in the framework of the molecular statistical approach with allowance for the perturbation of the electronic structure of molecules due to the change in the conformation of their aromatic core and intermolecular interactions. Experimental dependences of ?? and ?? on the molecular orientational order parameter S have been derived, and their specific features for the known objects have been explained. The possibility of separating the contributions of opposite signs to the dependence ??(S) due to the change in the conformation of molecules and intermolecular interactions has been shown using nematic MBBA as an example. © 2014 Pleiades Publishing, Ltd.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Troyan I. A., Gavrilyuk A. G., Ovchinnikov S. G., Lyubutin I. S., Kazak N. V.
Заглавие : Electron transport in FeBO3 ferroborate at ultrahigh pressures
Место публикации : JETP Letters. - 2012. - Vol. 94, Is. 10. - P.748-752. - ISSN 0021-3640, DOI 10.1134/S0021364011220115
Примечания : Cited References: 22. - This work was supported by the Russian Foundation for Basic Research (project nos. 09-02-01527-a, 09-02-00127-a, 09-02-00171-a, 11-02-00291-a, and 11-02-00636-a), by the Ministry of Education and Science of the Russian Federation (state contract nos. 16.518.11.7021 and MK-5632.2010.2), and by the Division of Physical Sciences, Russian Academy of Sciences (program "Strong Electron Correlations").
Предметные рубрики: MAGNETIC COLLAPSE
TRANSITION
STATE
Аннотация: The electrical resistance of FeBO3 crystals at high and ultrahigh pressures (up to 198 GPa) and low temperatures has been measured using diamond anvil cells. It has found that in the high-pressure phase, 46 GPa ‹ P‹ 100 GPa, the activation energy E-ac decreases gradually from 0.55 to 0.3 eV according to a linear law. Its extrapolation to zero gives an estimated value of about 210 GPa for the pressure at which complete metallization is expected. However, above 100 GPa, the linear E-ac(P) dependence smoothly transforms to a nonlinear one. At the same time, the temperature dependence of the electrical resistance at fixed pressure significantly deviates from the Arrhenius activation law and does not obey the Mott law for the hopping conductivity. Experimental data demonstrate the dependence of the activation energy E-ac both on pressure and temperature. At T = 0, the gap tends to zero. Theoretical analysis shows that the decrease in E-ac upon cooling can be interpreted in terms of the transition of the low-spin FeBO3 phase to the magnetically ordered (anti-ferromagnetic) state.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Babkin R.Yu., Lamonova K. V., Orel S. M., Ovchinnikov S. G., Pashkevich Y. G.
Заглавие : Temperature dependence of the spin state of a Co3+ Ion in RCoO3 (R = La, Gd) cobaltites
Коллективы : Russian-Ukrainian project [27-02-12]; National Academy of Sciences of Ukraine [91/14-N]; Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools [NSh-2886.2014.2]; Presidium of the Russian Academy of Sciences [216]; Russian Foundation of the Basic Research [13-02-00358]
Место публикации : JETP Letters. - 2014. - Vol. 99, Is. 8. - P.476-480. - ISSN 0021-3640, DOI 10.1134/S0021364014080037. - ISSN 1090-6487
Примечания : Cited References: 16. - This work was supported by the Russian-Ukrainian project no. 27-02-12, by the National Academy of Sciences of Ukraine (complex basic research project no. 91/14-N), by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project no. NSh-2886.2014.2), by the Presidium of the Russian Academy of Sciences (project no. 216), and by the Russian Foundation of the Basic Research (project no. 13-02-00358).
Предметные рубрики: EFFECTIVE NUCLEAR-CHARGE
TRANSITION
LACOO3
Аннотация: Changes in the spin state of Co3+ ions in LaCoO3 and GdCoO3 compounds are studied through the use of the temperature dependence of the magnetic susceptibility and the modified crystal field theory. It is shown that the spin subsystem of Co3+ ions in LaCoO3 and GdCoO3 undergoes the spin-crossover type transition between the high-spin (S = 2) and low-spin (S = 0) states without any contribution of the intermediate-spin state (S = 1).
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuklin A. V., Kuzubov A. A., Krasnov P. O., Lykhin A. O., Tikhonova L. V.
Заглавие : Ni-doping effect of Mg(0 0 0 1) surface to use it as a hydrogen storage material
Место публикации : J. Alloys Compd.: Elsevier Science, 2014. - Vol. 609. - P.93-99. - ISSN 0925-8388, DOI 10.1016/j.jallcom.2014.04.160. - ISSN 1873-4669
Примечания : Cited References: 38
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
METAL-HYDRIDES
SADDLE-POINTS
MAGNESIUM
Mg
TRANSITION
Pd
Ключевые слова (''Своб.индексиров.''): hydrogen absorbing materials--intermetallics--diffusion--dft--mg-based hydride
Аннотация: A detailed study of Ni-doped Mg(0 0 0 1) surface performed by PAW method and the gradient corrected density functional GGA-PBE within the framework of generalized Kohn–Sham density functional theory (DFT) is presented in this work. Structural and electronic properties of magnesium surface interaction with nickel for the purpose of such compounds use for creation of hydrogen storage matrixes were investigated here. Choice of the PBE functional was caused by the good accordance of its prediction of the cell parameters with experimental results. It was shown that Ni atoms prefer to substitute for Mg atoms. Using NEB method, the diffusion barrier was calculated, and the most probable reaction path was established. In particular, when the Ni atom dopes the magnesium surface, it can migrate to the bulk and substitute for Mg in subsurface layers. Also a possibility of nickel cluster formation on clean surface of magnesium was examined. The kinetic factors hinder the movement of the nickel atoms to each other and make problematic the formation of clusters. The studies presented here showed that the diffusion barriers of the nickel atom migration from the cluster on the surface to the bulk of magnesium are 1.179 eV and 1.211 eV for the forward and reverse reactions, respectively. Therefore an improvement of the hydrogenation properties of Ni-doped magnesium surface depends on deposition not of the individual atoms, but their clusters. Hydrogenation of Ni cluster doping the magnesium surface was investigated. Initially Kubas complexes arise on the Ni cluster with hydrogen–hydrogen bond lengths equal to 0.80–0.87 Å. Next the cluster needs to be saturated by hydrogen atoms to allow them later to migrate from cluster to magnesium.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Tikhonova L. V., Fedorov A. S.
Заглавие : Ab initio investigation of a new boron nitride allotrope
Коллективы : Russian Foundation for Basic Research [12-02-00640]
Место публикации : Phys. Status Solidi B. - 2014. - Vol. 251, Is. 6. - P.1282-1285. - ISSN 0370-1972, DOI 10.1002/pssb.201350389. - ISSN 1521-3951
Примечания : 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.
Предметные рубрики: AUGMENTED-WAVE METHOD
MOLECULAR-DYNAMICS
TRANSITION
METALS
Ключевые слова (''Своб.индексиров.''): 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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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aleksandrov K. S., Beznosikov B. V.
Заглавие : Crystal chemistry and prediction of compounds with a structure of skutterudite type
Место публикации : Crystallogr. Rep. - 2007. - Vol. 52, Is. 1. - P.28-36. - ISSN 1063-7745, DOI 10.1134/S106377450701004X
Примечания : Cited References: 47
Предметные рубрики: SUPERCONDUCTOR PROS4SB12
MAGNETIC-PROPERTIES
HIGH-PRESSURE
RARE-EARTH
TRANSITION
LAFE4P12
Аннотация: Crystallochemical analysis of skutterudite-type structures in the BX3, AB(4)X(12), and A B-3' B4O12 compositions (A and B are metals; X = P, As, Sb) has been performed. Probable regions of structure formation are determined, thereby indicating that more than 270 new compounds of the AB4X12 composition can be synthesized.(1)
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Petrov M. I., Balaev D. A., Ospishchev S. V., Aleksandrov K. S.
Заглавие : Transport properties of HTSC plus Ba(Pb, Met)O-3 composites as functions of the electrical and magnetic characteristics of nonsuperconducting components
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2000. - Vol. 42, Is. 5. - P.810-815. - ISSN 1063-7834, DOI 10.1134/1.1131294
Примечания : Cited References: 27
Предметные рубрики: HIGH-TEMPERATURE SUPERCONDUCTORS
CURRENT-VOLTAGE CHARACTERISTICS
NORMAL-METAL LAYER
WEAK LINKS
JUNCTIONS
SCATTERING
BAPB1-XBIXO3
TRANSITION
IMPURITIES
BREAKING
Аннотация: Composites simulating a network of weak metallic links and consisting of a classic 1-2-3 HTSC and a BaPbO3 metal oxide with incorporated Sn, Ni, and Fe impurities have been prepared. Experimental resistivity, magnetic, and Mossbauer studies of the BaPb(0.9)Met(0.1)O(3) nonsuperconducting components are presented. The transport properties of the HTSC + BaPb(0.9)Met(0.1)O(3) composites have been investigated. The superconducting properties of the composites are observed to be suppressed, both when the carrier mean free path in nonsuperconducting components with tin impurities decreases, and as a result of an additional interaction of the magnetic moments of (Fe, Ni) impurities with the spins of supercurrent carriers. The experimental temperature dependences of the composite critical current are analyzed in terms of the de Gennes theory for the superconductor-normal metal-superconductor structures. (C) 2000 MAIK "Nauka/Interperiodica".
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