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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) : 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) : Golovnev N. N., Molokeev M. S., Lesnikov M. K., Samoilo A. S.
Заглавие : Hydrates of lanthanide(III) 2-thiobarbiturates: synthesis, structure, and thermal decomposition
Место публикации : Russ. J. Inorg. Chem. - 2020. - Vol. 65, Is. 7. - P.999-1005. - ISSN 00360236 (ISSN), DOI 10.1134/S0036023620070098
Примечания : Cited References: 22. - This study was financially supported by the Russian Foundation for Basic Research within scientific project no. 19-52-80003
Аннотация: The hydrates Ln(Htba)3 ∙ 3H2O (Ln = Yb (I), Er (II), Ho (III); Н2tba = 2-thiobarbituric acid), Ln(Htba)3 ∙ 2H2O and Ln(Htba)3 ∙ 8H2O were crystallized from aqueous solutions. According to single-crystal X-ray diffraction analysis data, the structure of monoclinic crystals of isostructural complexes I–III was [Ln2(H2O)6(μ2-Htba-О,O')4(Htba-О)2]n. The formation of isostructural Ln(Htba) ∙ 2H2O (Ln = La, Ce, Eu, Yb, Lu), Ln(Htba)3 ∙ 8H2O (Ln = Eu, Tb, Ho, Yb) and Y(Htba)3 ∙ nH2O (n = 2, 8) was confirmed by the comparison of X-ray diffraction patterns, and their composition was determined by elemental and thermal analyses. The stability of crystal hydrates under heating in an air atmosphere and in contact with their saturated solutions was studied.
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