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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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Abramova G. M., Schefer, Juerg, Aliouane N., Boehm M., Petrakovskiy G. A., Vorotynov A. M., Gorev M. V., Bovina A. F., Sokolov V. V.
Заглавие : Single-crystal and powder neutron diffraction study of the FeXMn1−XS solid solutions
Место публикации : J. Alloys Compd.: Elsevier Science, 2015. - Vol. 632. - P.563-567. - ISSN 0925, DOI 10.1016/j.jallcom.2015.01.162. - ISSN 18734669(eISSN)DOI 10.1002/chin.201522001
Примечания : Cited References:23. - This study was supported in part by the INTAS project no. 06-1000013-9002 and the CRDF-SB RAS project no. RUP1-7054-KR-11, N 16854.
Предметные рубрики: PHASE-TRANSITIONS
ALPHA-MNS
MAGNETIC STRUCTURES
HIGH-PRESSURE
FEO
Ключевые слова (''Своб.индексиров.''): magnetic semiconductors--neutron diffraction
Аннотация: The α-MnS-based FeXMn1−XS (0 < x < 0.3) solid solutions are synthesized and shown to be new Mott materials with the rock salt structure. Neutron diffraction data show that the chemical-pressure-induced Neel temperature shift from 150 (x = 0) to 200 K (x = 0.29) observed in these materials is accompanied by a decrease in the NaCl-type cubic lattice parameters. It is established that at the symmetry transformation in the compositions with x = 0.25 and 0.29 the structural transition occurs, which is followed by the magnetic transition. These features make the FeXMn1−XS solid solutions interesting for both fundamental study of the interrelation between the magnetic, electrical, and structural properties in MnO-type strongly correlated electron systems and application.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bataleva, Yu. V., Palyanov, Yu. N., Borzdov, Yu. M., Bayukov O. A., Sobolev N. V.
Заглавие : Conditions for diamond and graphite formation from iron carbide at the P-T parameters of lithospheric mantle
Коллективы : Russian Science Foundation [14-27-00054]
Место публикации : Russ. Geol. Geophys.: Elsevier Science, 2016. - Vol. 57, Is. 1: Tectonics, geodynamics, and petrology of earth’s lithosphere and mantle (to the 80th birthday of Academician Nikolai Leontievich Dobretsov). - P.176-189. - ISSN 1068-7971, DOI 10.1016/j.rgg.2016.01.012. - ISSN 1878-030X(eISSN)
Примечания : Cited References:55. - This work was supported by the Russian Science Foundation under Grant No. 14-27-00054.
Предметные рубрики: DEEP CARBON-CYCLE
EARTHS MANTLE
MINERAL INCLUSIONS
HIGH-PRESSURE
KOKCHETAV MASSI
SUBDUCTION ZONES
REDOX BUDGET
FERRIC IRON
MOSSBAUER
METAL
Ключевые слова (''Своб.индексиров.''): iron carbide--wusite--graphite--diamond--oxides--olivine--subduction--redox interaction--lithospheric mantle--high-pressure experiment
Аннотация: To estimate conditions for the stability of iron carbide under oxidation conditions and to assess the possibility of formation of elemental carbon by interaction between iron carbide and oxides, experimental modeling of redox interaction in the systems Fe3C-Fe2O3 and Fe3C-Fe2O3-MgO-SiO2 was carried out on a split-sphere high-pressure multianvil apparatus at 6.3 GPa and 900-1600 degrees C for 18-20 h. During carbide-oxide interaction in the system Fe3C-Fe2O3, graphite crystallizes in assemblage with Fe3+-containing wusite. Graphite forms from carbide carbon mainly by cohenite oxidation: Fe3C + 3Fe(2)O(3) - 9FeO + C-0 and FeO + Fe3C - (Fe2+, Fe3+)O + C-0. At above-solidus temperatures (= 1400 degrees C), when metal-carbon melt is oxidized by wusite, graphite and diamond crystallize by the redox mechanism and form the Fe3+-containing wstite + graphite/diamond assemblage. Interaction in the system Fe3C-Fe2O3-MgO-SiO2 results in the formation of Fe3+-containing mannesiowusite-olivine-graphite assemblage. At = 1500 degrees C, two melts with contrasting f(O2) values are generated: metal-carbon and silicate-oxide; their redox interaction leads to graphite crystallization and diamond growth. Under oxidation conditions, iron carbide is unstable in the presence of iron, silicon, and magnesium oxides, even at low temperatures. Iron carbide-oxide interaction at the mantle temperatures and pressures leads to the formation of elemental carbon; graphite is produced from carbide carbon mainly by redox reactions of cohenite (or metal-carbon melt) with Fe2O3 and FeO as well as by interaction between metal-carbon and silicate-oxide melts. The results obtained suggest that cohenite can be a potential source of carbon during graphite (diamond) formation in the lithospheric mantle and the interaction of iron carbide with iron, silicon, and magnesium oxides, during which carbon is extracted can be regarded as a process of the global carbon cycle. (C) 2016, V.S. Sobolev IGM, Siberian Branch of the RAS. Published by Elsevier B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Zabluda V. N.
Заглавие : The energy band structure and optical spectra of FeBO3 calculated with allowance for strong electron correlations
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 2004. - Vol. 98, Is. 1. - P135-143. - ISSN 1063-7761, DOI 10.1134/1.1648107
Примечания : Cited References: 32. - This study was supported by the Russian Foundation for Basic Research (project no. 03-02-16286) and by the “Strongly Correlated Electrons” Program of the Department of Physical Sciences of the Russian Academy of Sciences
Предметные рубрики: PHASE-TRANSITION
HIGH-PRESSURE
FERROMAGNETISM
MODEL
Ключевые слова (''Своб.индексиров.''): atomic physics--band structure--charge transfer--excitons--green's function--light absorption--dielectric gap--energy band structure--lehmann spectral representation--optical spectra--iron compounds
Аннотация: A model of the energy band structure of iron borate (FeBO3) is proposed that combines a one-electron description of the sp states of boron and oxygen with a many-electron description of the d states of iron. The Green functions of d electrons are calculated using the exact Lehmann spectral representation. The energies of the d-type quasiparticles are calculated using terms of the d(4) , d(5) , and d(6) electron configurations. The optical absorption spectrum of FeBO3 is determined by local excitons and by the electron excitations with charge transfer. The latter excitations control the nature of the dielectric gap in FeBO3 crystals. The model parameters are determined from a comparison to the exciton energies. The density of single-particle states in FeBO3 is calculated. The main bands in the calculated optical absorption spectrum agree well with experimental data for energies up to 3 eV. (C) 2004 MAIK "Nauka/Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ivanova N. B., Kazak N. V., Markov V. V., Ovchinnikov S. G., Rudenko V. V., Abd-Elmeguid M. M.
Заглавие : Analysis of the electrical and optical properties of VBO3 single crystals and Fe1-xVxBO3 solid solutions on the basis of a many-electron model of energy band structure
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2004. - Vol. 46, Is. 8. - P1462-1468. - ISSN 1063-7834, DOI 10.1134/1.1788779
Примечания : Cited References: 32. - One of the authors (M.M.A.) would like to thank the Deutsche Forschungsgemeinschaft (SFB608) for financial support. This study was supported by the Russian Foundation for Basic Research (project no. 03-02-16286), the program "Integration" (project no. B0017), and the program of the Division of Physical Sciences of the Russian Academy of Sciences "Strongly Correlated Electrons"
Предметные рубрики: MAGNETIC-PROPERTIES
CALCITE STRUCTURE
PHASE-TRANSITION
FERRIC BORATE
HIGH-PRESSURE
FEBO3
FE1-XCRXBO3
FERROMAGNET
MOSSBAUER
SPECTRA
Аннотация: A many-electron model of the energy band structure of VBO3 and of Fe1 - xVxBO3 solid solutions is proposed with strong electron correlations taken into account. Experimental optical absorption spectra and data on the resistivity are discussed in the framework of the suggested model. Variation in the magnetic and electronic properties of VBO3 and Fe1 - xVxBO3 under high pressure is predicted. For VBO3, a Mott-Hubbard (insulator-metal) transition is expected in the high-pressure phase. In Fe1 - xVxBO3 solid solutions, a nontrivial variation in the properties is predicted, leading to the appearance of a different magnetic state. (C) 2004 MAIK "Nauka / Interperiodica".
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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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lyubutin I. S., Ovchinnikov S. G., Gavriliuk A. G., Struzhkin V. V.
Заглавие : Spin-crossover-induced Mott transition and the other scenarios of metallization in 3d(n) metal compounds
Разночтения заглавия :авие SCOPUS: Spin-crossover-induced Mott transition and the other scenarios of metallization in 3 dn metal compounds
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2009. - Vol. 79, Is. 8. - Ст.85125. - ISSN 1098-0121, DOI 10.1103/PhysRevB.79.085125
Примечания : Cited References: 41
Предметные рубрики: RARE-EARTH ORTHOFERRITES
NARROW ENERGY BANDS
HIGH-PRESSURE
MAGNETIC COLLAPSE
ELECTRON CORRELATIONS
PHASE-TRANSITION
STATE
Y3FE5O12
OXIDES
EQUATION
Ключевые слова (''Своб.индексиров.''): bismuth compounds--hubbard model--localised states--metal-insulator transition--metallisation--spin systems
Аннотация: A different "Hubbard energy control" mechanism of the insulator-metal transition (IMT) in Mott-Hubbard insulators is discussed. This mechanism can be initiated by the lattice compression and it is driven by a spin crossover of 3d(5) ions from the high-spin state to the low-spin state. The spin crossover suppresses the effective Hubbard parameter U-eff down to the value enabling the insulator-metal transition according to the Mott mechanism U-eff/W approximate to 1. The classification of possible scenarios of metallization in the other 3d(n) metal compounds is also performed.
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