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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Flerov I. N., Gorev M. V.
Заглавие : Entropy and the mechanism of phase transitions in elpasolites
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2001. - Vol. 43, Is. 1. - P127-136. - ISSN 1063-7834, DOI 10.1134/1.1340198
Примечания : Cited References: 33
Предметные рубрики: ORDERED PEROVSKITE PB2MGTEO6
ELASTIC NEUTRON-DIFFRACTION
THERMODYNAMIC PROPERTIES
CUBIC PEROVSKITES
CRYSTAL-STRUCTURE
HIGH-RESOLUTION
PB2MGWO6
CSPBCL3
Аннотация: The phase transitions in series of crystals with the general formulas A(2)BB'X-6 (X = F, Cl, Br, or CN) and Pb2BB'O-6 that belong to the elpasolite family (space group Fm(3) over bar m) are analyzed. The influence of the size and the shape of cations and anions on the entropy and the mechanism of structural distortions is discussed. (C) 2001 MAIK "Nauka/Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gorev M. V., Flerov I. N., Sciau P.
Заглавие : Heat capacity and the p-T phase diagram of Pb2MgTeO6 elpasolite
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2001. - Vol. 43, Is. 2. - P345-349. - ISSN 1063-7834, DOI 10.1134/1.1349486
Примечания : Cited References: 17
Предметные рубрики: ORDERED PEROVSKITE PB2MGTEO6
CRYSTAL-STRUCTURE
PB2COWO6
PB2MGWO6
Аннотация: The heat capacity of Pb2MgTeO6 is measured in the temperature range 80-300 K. It is found that the heat capacity exhibits an anomaly associated with the phase transition at T-0 = 186.9 K. The thermodynamic parameters of the structural transformation are determined. The effect of hydrostatic pressure up to 0.5 GPa on the phase transition temperature is examined. (C) 2001 MAIK "Nauka/Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Balaev A. D., Bayukov O. A., Vasil'ev A. D., Velikanov D. A., Ivanova N. B., Kazak N. V., Ovchinnikov S. G., Abd-Elmeguid M. M., Rudenko V. V.
Заглавие : Magnetic and electrical properties of Fe1.91V0.09BO4 warwickite
Разночтения заглавия :авие SCOPUS: Magnetic and electrical properties of Fe1.91V 0.09BO4 warwickite
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 2003. - Vol. 97, Is. 5. - P989-995. - ISSN 1063-7761, DOI 10.1134/1.1633954
Примечания : Cited References: 22. - This study was supported in part by the Russian Foundation for Basic Research (project no. 03-02-16286) and by the Federal Program “Integration” (project no. B0017)
Предметные рубрики: ELECTRONIC-STRUCTURE
CRYSTAL-STRUCTURE
FE2OBO3
CHAINS
FE2BO4
FEBO3
Ключевые слова (''Своб.индексиров.''): electric conductivity--magnetic variables measurement--magnetization--single crystals--hopping conductivity--warwickite--iron compounds
Аннотация: We have performed a complex investigation of the structure and the magnetic and electrical properties of a warwickite single crystal with the composition Fe1.91V0.09BO4 . The results of Mossbauer measurements at T = 300 K indicate that there exist "localized" (Fe2+, Fe3+) and "delocalized" (Fe2.5+) states distributed over two crystallographically nonequivalent positions. The results of magnetic measurements show that warwickite is a P-type ferrimagnet below T = 130 K. The material exhibits hopping conductivity involving strongly interacting electrons. The experimental data are analyzed in comparison to the properties of the initial (unsubstituted) Fe2BO4 warwickite. The entire body of data on the electric conductivity and magnetization are interpreted on a qualitative basis. (C) 2003 MAIK "Nauka / Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gorev M. V., Flerov I. N., Bondarev V. S., Sciau P.
Заглавие : Studies of the thermodynamic properties of the ordered perovskites Pb2CdWO6 and Pb2YbTaO6 within a broad temperature range
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2002. - Vol. 44, Is. 2. - P353-357. - ISSN 1063-7834, DOI 10.1134/1.1451027
Примечания : Cited References: 18
Предметные рубрики: CRYSTAL-STRUCTURE
PB2COWO6
PB2MGWO6
PHASE
HEAT
Аннотация: This paper reports on measurements of the specific heat of Pb2CdWO6 made at temperatures ranging from 80 to 750 K and of Pb2YbTaO6 within the 350- to 700-K temperature range. First-order phase transitions from the cubic phase at 677.3 and 581 K, respectively, were observed, and their thermodynamic characteristics were determined. The entropy change on the phase transitions is close to Rln4 for both compounds. The results obtained are discussed in terms of the model of position disordering of the lead ions. It was established that below 350 K, Pb2CdWO6 can exist in two states, stable and metastable, depending on the sample thermal prehistory. (C) 2002 MAIK "Nauka/Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : ZEIN N. E., ZINENKO V. I., FEDOROV A. S.
Заглавие : ABINITIO CALCULATIONS OF PHONON FREQUENCIES AND DIELECTRIC-CONSTANTS IN A(4)B(6) COMPOUNDS
Место публикации : Phys. Lett. A: ELSEVIER SCIENCE BV, 1992. - Vol. 164, Is. 1. - P115-119. - ISSN 0375-9601, DOI 10.1016/0375-9601(92)90916-A
Примечания : Cited References: 20
Предметные рубрики: IV-VI COMPOUNDS
CRYSTAL-STRUCTURE
Аннотация: The transverse and longitudinal optical frequencies at q = 0, the dielectric constant and the effective charges are calculated for the A4B6 type family of the semiconducting compounds GeTe, SnTe and PdTe. The calculations are performed in the framework of the density functional method with the use of the norm-conserving "first-principles" pseudopotentials. The estimated ferroelectric phase transition temperatures and a number of other calculated quantities turned out to be in good agreement with the experimental data. The variations of the electronic structure in the row PbTe-GeTe, which promote the ferroelectric phase transition for GeTe, are discussed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ivanova N. B., Ovchinnikov S. G., Korshunov M. M., Eremin I. M., Kazak N. V.
Заглавие : Specific features of spin, charge, and orbital ordering in cobaltites
Коллективы : RFBR [09-02-00171-a, 07-02-00226, 09-02-00127]; Federal Agency of Science and Innovation [MK-4278.2008.2]; Presidium of the Russian Academy of Sciences [5, 7]; Leading Science Schools of the Ministry of Education and Science of the Russian Federation [2.1.1/3199]
Место публикации : Phys. Usp.: Turpion Ltd, 2009. - Vol. 52, Is. 8. - P.789-810. - ISSN 1063-7869, DOI 10.3367/UFNe.0179.200908b.0837
Примечания : Cited References: 278. - This work was financially supported by the RFBR (projects 09-02-00171-a, 07-02-00226, and 09-02-00127), the Federal Agency of Science and Innovation (grant MK-4278.2008.2), and the Presidium of the Russian Academy of Sciences Program No. 5, Quantum Physics of Condensed Media (project No. 7). I.M.E.'s work was supported by the program for Leading Science Schools of the Ministry of Education and Science of the Russian Federation (grant 2.1.1/3199).
Предметные рубрики: PEROVSKITE-TYPE OXIDES
METAL-INSULATOR-TRANSITION
HIGH-TEMPERATURE SUPERCONDUCTIVITY
ONE-DIMENSIONAL CA3CO2O6
ELECTRONIC-STRUCTURE
MAGNETIC-PROPERTIES
TRANSPORT-PROPERTIES
STATE TRANSITION
FUEL-CELLS
CRYSTAL-STRUCTURE
Ключевые слова (''Своб.индексиров.''): cobalt oxides--lanthanides--orbital degrees of freedom--orbital ordering--quasi-one-dimensional--spin state--superconducting compounds--theoretical result--calcium--cobalt--lanthanum--oxide minerals--perovskite--spin dynamics--superconductivity--cobalt compounds
Аннотация: Complex cobalt oxides known as cobaltites are reviewed, including LnCoO(3)-based perovskite-structured rare-earth cobaltites (where Ln is lanthanum or a lanthanide), quasi-two-dimensional and quasi-one-dimensional cobaltites of the types LnCo(2)O(5+delta), La2CoO4, and Ca3Co2O8, and NaxCoO2 center dot yH(2)O superconducting compounds. Key experimental and theoretical results are presented, with emphasis on the interplay between charge, spin, and orbital degrees of freedom. Two problems of specific relevance to cobaltites - the spin state instability of Co3+ ions in LnCoO(3), and the nature of superconductivity in NaxCoO2 center dot yH(2)O - are also given significant attention.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Flerov I. N., Gorev M. V., Sciau P.
Заглавие : Heat capacity and p-T phase diagrams of the ordered perovskites Pb2MgWO6 and Pb2CoWO6
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2000. - Vol. 12, Is. 5. - P.559-567. - ISSN 0953-8984, DOI 10.1088/0953-8984/12/5/304
Примечания : Cited References: 25
Предметные рубрики: CRYSTAL-STRUCTURE
X-RAY
TRANSITIONS
PRESSURE
Аннотация: The heat capacities of Pb2MgWO6 and Pb2CoWO6 and the effect of hydrostatic pressure on the phase transitions have been studied on powdered samples by means of an adiabatic calorimeter and DTA performed under pressure, respectively. Thermodynamic parameters, such as change of total excess entropy, latent hear and hysteresis of the phase transition temperature were determined. Entropies and p-T phase diagrams are discussed in connection with structural data.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lundin U., Sandalov I., Eriksson O., Johansson B.
Заглавие : Modification of the standard model for the lanthanides
Место публикации : Solid State Commun.: PERGAMON-ELSEVIER SCIENCE LTD, 2000. - Vol. 115, Is. 1. - P7-12. - ISSN 0038-1098, DOI 10.1016/S0038-1098(00)00126-5
Примечания : Cited References: 33
Предметные рубрики: ELECTRONIC-STRUCTURE CALCULATIONS
DENSITY-FUNCTIONAL THEORY
PARTICLE BAND-STRUCTURE
AB-INITIO CALCULATIONS
FERROMAGNETIC NICKEL
COHESIVE PROPERTIES
CRYSTAL-STRUCTURE
MOTT INSULATORS
FERMION SYSTEMS
PR METAL
Ключевые слова (''Своб.индексиров.''): metals--electronic band structure--band structure--elastic moduli--kohn-sham scheme--rare earth elements
Аннотация: We show that incorporation of strong electron correlations into the Kohn-Sham scheme of band structure calculations leads to a modification of the standard model of the lanthanides and that this procedure removes the existing discrepancy between theory and experiment concerning the ground state properties. Within the picture suggested, part of the upper Hubbard f-band is occupied due to conduction band-f-mixing interaction (that is renormalized due to correlations) and this contributes to the cohesive energy of the crystal. The lower Hubbard band has zero width and describes fermionic excitations in the shell of localized f-s. Fully self-consistent calculations (with respect to both charge density and many-electron population numbers of the f-shell) of the equilibrium volume V-0 and the bulk modulus of selected lanthanides have been performed and a good agreement with experiment is obtained. (C) 2000 Elsevier Science Ltd. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Antipina L. Yu., Tomilin F. N., Kuzubov A. A.
Заглавие : Effect of electron correlations on the structure of photoprotein substrates
Коллективы :
Место публикации : JETP Letters. - 2010. - Vol. 91, Is. 9. - P.490-493. - ISSN 0021-3640, DOI 10.1134/S0021364010090122
Примечания : Cited References: 14. - This work was supported by the Russian Foundation for Basic Research (project no. 07-04-00930-a), by the Presidium of the Russian Academy of Sciences (program "Molecular and Cellular Biology"), and by the Siberian Branch, Russian Academy of Sciences (project no. 2).
Предметные рубрики: ANGSTROM RESOLUTION
CRYSTAL-STRUCTURE
AEQUORIN
ENERGY
OBELIN
GAS
Аннотация: The electronic structure and total energy of various isomeric forms of coelenterazine and coelenteramide have been calculated by quantum chemistry methods both in the single-electron approximation and taking into account correlation effects. It has been shown that the inclusion of electron correlations makes it possible to obtain the structure of the coelenteramide close to the experimentally determined structure, as well as to choose the structure of the coelenterazine CLZ(1H) as the most probable isomeric form.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fokina V. D., Bogdanov E. V., Gorev M. V., Molokeev M. S., Pogorel'tsev E. I., Flerov I. N., Laptash N. M.
Заглавие : Phase transitions in the (NH4)(2)NbOF5 oxyfluoride
Коллективы :
Разночтения заглавия :авие SCOPUS: Phase transitions in the (NH4)2NbOF5 oxyfluoride
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2010. - Vol. 52, Is. 4. - P781-788. - ISSN 1063-7834, DOI 10.1134/S1063783410040189
Примечания : Cited References: 13. - We would like to thank A. A. Udovenko (Institute of Chemistry, Far Eastern Branch, Russian Academy of Sciences, Vladivostok, Russia) for kindly supplied detailed data on the atomic coordinates in the structure of the (NHINF4/INF)INF2/INFNbOFINF5/INF oxyfluoride.This study was supported by the Russian Foundation for Basic Research (project no. 09-02-00062) and the Council on Grants from the President of the Russian Federation for Support of Leading Scientific Schools of the Russian Federation (grant no. NSh-1011.2008.2).
Предметные рубрики: CRYSTAL-STRUCTURE
(NH4)(2)WO2F4
MECHANISM
DISORDER
Аннотация: The thermal and dielectric properties of the (NH4)(2)NbOF5 oxyfluoride have been investigated. It has been established that the structural phase transitions Cmc2(1) - C2 - Ia observed at the temperatures T (1) = 258.0 K and T (2) = 218.9 K exhibit a nonferroelectric nature. The hydrostatic pressure, which stabilizes the initial phase and destabilizes the low-temperature phase, hardly affects the temperature range of stability of the intermediate phase. The model of sequential ordering of the structural elements due to phase transitions has been analyzed using experimental data on the entropies of the phase transitions.
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