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    A non-typical sequence of phase transitions in (NH4)3GeF7: optical and structural characterization / S. V. Mel'nikova [et al.] // Dalton Trans. - 2016. - Vol. 45, Is. 12. - P. 5321-5327, DOI 10.1039/c5dt04907e. - Cited References:25. - The reported study was partially supported by RFBR, research project no. 15-02-02009 a . - ISSN 1477-9226. - ISSN 1477-9234
   Перевод заглавия: Необычная последовательность фазовых переходов в (NH4)3GeF7: Оптическое и структурное исследование

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
Crystal-structure
   Powder diffraction
   NH4F
   Fluorination
Аннотация: Single crystals of germanium double salt (NH4)3GeF7 = (NH4)2GeF6·NH4F = (NH4)3[GeF6]F were grown and studied by the methods of polarization optics and X-ray diffraction. The birefringence Δn = (no − ne), the rotation angle of the optical indicatrix ϕ(T) and unit cell parameters were measured in the temperature range 100–400 K. Three structural phase transitions were found at the temperatures: T1↓ = 279.2 K (T1↑ = 279.4 K), T2↑ = 270 K (T2↓ = 268.9 K), T3↓ = 218 K (T3↑ = 227 K). An unusual sequence of symmetry transformations with temperature change was established: P4/mbm (Z = 2) (G1) ↔ Pbam (Z = 4) (G2) ↔ P21/c (Z = 4) (G3) ↔ Pa (Z = 8) (G4). The crystal structures of different phases were determined. The experimental data were additionally interpreted by a group-theoretical analysis of the complete condensate of order parameters taking into account the critical and noncritical atomic displacements. Strengthening of the N–H⋯F hydrogen bonds can be a driving force of the observed phase transitions.

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Держатели документа:
SB RAS, Lab Crystal Phys, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.
RAS, Inst Chem, Far Eastern Branch, Vladivostok 690022, Russia.
Siberian Fed Univ, Krasnoyarsk 660074, Russia.

Доп.точки доступа:
Mel'nikova, S. V.; Мельникова, Светлана Владимировна; Molokeev, M. S.; Молокеев, Максим Сергеевич; Laptash, N. M.; Misyul, S. V.; Мисюль, Сергей Валентинович; RFBR [15-02-02009 a]
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    Blue-shift of Eu2+ emission in (Ba,Sr)3Lu(PO4)3:Eu2+ eulytite solid-solution phosphors resulting from release of neighbouring-cation-induced stress / Z. Y. Wang [et al.] // Dalton Trans. - 2014. - Vol. 43, Is. 44. - P. 16800-16804, DOI 10.1039/c4dt02319f. - Cited References: 16. - The present work was supported by the National Natural Science Foundations of China (grant no. 51002146, no. 51272242), Natural Science Foundations of Beijing (2132050), the Program for New Century Excellent Talents in the University of the Ministry of Education of China (NCET-12-0950), Beijing Nova Program (Z131103000413047), Beijing Youth Excellent Talent Program (YETP0635) and the Funds of the State Key Laboratory of New Ceramics and Fine Processing, Tsinghua University (KF201306). V.V.A. is partly supported by the Ministry of Education and Science of the Russian Federation. . - ISSN 1477-9226. - ISSN 1477-9234
   Перевод заглавия: Синее смещение излучения Eu2+ в твердых растворах (Ba,Sr)3Lu(PO4)3:Eu2 со структурой эулита, вызванное снятием напряжения, индуцированного соседними катионами

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
TUNABLE COLOR TONE
   EXCITED WHITE LEDS
   CRYSTAL-STRUCTURE
   TEMPERATURE
   IONS
Аннотация: A series of iso-structural eulytite-type (Ba,Sr)(3)Lu(PO4)(3):Eu2+ solid-solution phosphors with different Sr/Ba ratios were synthesized by a solid-state reaction. Crystal structures of (Ba,Sr)(3)Lu(PO4)(3):Eu2+ were resolved by the Rietveld method, which shows an eulytite-type cubic Bi-4(SiO4)(3) structure with cations disordered in a single C-3 site while the oxygen atoms were distributed over two partially occupied sites. The emission peaks of Ba(3-x)SrxLu(PO4)(3):Eu2+ (0

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Держатели документа:
China Univ Geosci, Sch Mat Sci & Technol, Beijing 100083, Peoples R China
Univ Sci & Technol Beijing, Sch Mat Sci & Engn, Beijing 100083, Peoples R China
SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia
SB RAS, Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk 630090, Russia
Tomsk State Univ, Funct Elect Lab, Tomsk 634050, Russia
Novosibirsk State Univ, Lab Semicond & Dielect Mat, Novosibirsk 630090, Russia

Доп.точки доступа:
Wang, Z. Y.; Xia, Zhiguo; Molokeev, M. S.; Молокеев, Максим Сергеевич; Atuchin, V. V.; Атучин, Виктор Валерьевич; Liu, Q. L.
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    Broadband light emitting zero-dimensional antimony and bismuth-based hybrid halides with diverse structures / C. K. Deng, S. Q. Hao, K. J. Liu [et al.] // J. Mater. Chem. C. - 2021. - Vol. 9, Is. 44. - P. 15942-15948, DOI 10.1039/d1tc04198c. - Cited References: 52. - This work was supported by Beijing Municipal Natural Science Foundation (2182080) and the National Natural Science Foundation of China (51972021 and 51702329). The work was partly supported by the Fundamental Research Funds for the Central Universities (FRF-IDRY-19-005) and by the RFBR according to the research project No. 19-52-80003. S. H. and C. W. (DFT calculations) acknowledge support from the Department of Energy, Office of Science Basic Energy Sciences under Grant DE-SC0014520. Access to QUEST, the supercomputing resources facilities at Northwestern University, is also acknowledged . - ISSN 2050-7526. - ISSN 2050-7534
   Перевод заглавия: Широкополосное излучение от нульмерных гибридных галогенидов на основе сурьмы и висмута с разнообразной структурой

РУБ Materials Science, Multidisciplinary + Physics, Applied
Рубрики:
CRYSTAL-STRUCTURE
   LONE-PAIR
   EMISSION
   PEROVSKITES
   TIN
   LUMINESCENCE
Аннотация: Low-dimensional organic–inorganic metal halides have recently attracted extensive attention because of their various structures and distinguished photoelectric properties. Herein, we report a series of new zero-dimensional organic–inorganic hybrid metal halides: (TMEDA)3Bi2Cl12·H2O, (TMEDA)3Bi2Br12·H2O, (TMEDA)3Sb2Br12·H2O, and (TMEDA)5Sb6Cl28·2H2O [TMEDA = N,N,N′·trimethylethylenediamine]. (TMEDA)3M2X12·H2O (M = Bi or Sb, X = Cl or Br) crystallizes in the monoclinic space group P21/n, and (TMEDA)5Sb6Cl28·2H2O crystallizes in the orthorhombic space group Pnma. (TMEDA)3M2X12 possesses a zero-dimensional structure with the metal halide ions of [MBr6]3− isolated by the organic TMEDA2+ cations. Interestingly, the (TMEDA)5Sb6Cl28·2H2O structure consists of a combination of corner-connected octahedra [Sb4Cl18]6− and edge-shared [Sb2Cl10]4−, which is quite rare. The light emission of all these compounds was measured, and (TMEDA)3Sb2Br12·H2O exhibits the most intense luminescence. Upon 400 nm ultraviolet light excitation, (TMEDA)3Sb2Br12·H2O exhibited strong broadband yellow emission centered at 625 nm with a full-width at half-maximum of ∼150 nm originating from self-trapped excitons. This work suggests the possibility of new types of hybrid halides by introducing different metal centers and probing the structural evolution and photoluminescent properties, serving as a reference for the relationship between structure and luminescent performance and demonstrating their potential use as phosphors in light-emitting diodes.

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Держатели документа:
Univ Sci & Technol Beijing, Sch Mat Sci & Engn, Beijing Municipal Key Lab New Energy Mat & Techno, Beijing 100083, Peoples R China.
Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA.
RAS, SB, Lab Crystal Phys, Kirensky Inst Phys,Fed Res Ctr KSC, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.
Shanxi Normal Univ, Sch Chem & Mat Sci, Key Lab Magnet Mol & Magnet Informat Mat, Minist Educ, Linfen 041004, Shanxi, Peoples R China.

Доп.точки доступа:
Deng, Chenkai; Hao, Shiqiang; Liu, Kunjie; Molokeev, M. S.; Молокеев, Максим Сергеевич; Wolverton, Christopher; Fan, Liubing; Zhou, Guojun; Chen, D.a.; Zhao, Jing; Liu, Quanlin; Beijing Municipal Natural Science FoundationBeijing Natural Science Foundation [2182080]; National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [51972021, 51702329]; Fundamental Research Funds for the Central UniversitiesFundamental Research Funds for the Central Universities [FRF-IDRY-19-005]; RFBRRussian Foundation for Basic Research (RFBR) [19-52-80003]; Department of Energy, Office of Science Basic Energy SciencesUnited States Department of Energy (DOE) [DE-SC0014520]
}
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    Ca6La4(SiO4)2(PO4)4O2:Eu2+: a novel apatite green-emitting phosphor for near-ultraviolet excited w-LEDs / Y. F. Xia [et al.] // J. Mater. Chem. C. - 2016. - Vol. 4, Is. 21. - P. 4675-4683, DOI 10.1039/c6tc01418f. - Cited References:37. - This study was sponsored by the National Natural Science Foundation of China (Grant No. 51472223), the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-12-0951) and the Fundamental Research Funds for the Central Universities (Grant No. 2652015020 and Grant No. 2652015008). . - ISSN 2050-7526. - ISSN 2050-7534
   Перевод заглавия: Ca6La4(SiO4)2(PO4)4O2:Eu2+: Новый зеленый люминофор со структурой апатита для белых люминесцентных ламп (w-LED), облучающихся ультрафиолетом

РУБ Materials Science, Multidisciplinary + Physics, Applied
Рубрики:
SOLID-SOLUTION PHOSPHORS
   PULSED-LASER DEPOSITION
   HIGH THERMAL-STABILITY
   WHITE-LIGHT
   LUMINESCENCE PROPERTIES
   ENERGY-TRANSFER
   SINGLE-PHASE
   CRYSTAL-STRUCTURE
   RED LUMINESCENCE
   EPITAXIAL-GROWTH
Аннотация: A novel apatite phosphor Ca6La4(SiO4)2(PO4)4O2:Eu2+ was prepared by conventional high-temperature solid-state reaction. Phase purity was examined by XRD and XPS analysis. The crystal structure information, such as space group, cell parameters and atomic coordinates, were refined by the Rietveld method, revealing that Eu2+ occupied the sites of Ca2+ ions. Moreover, low-temperature experiments, including low-temperature PL spectra and low-temperature decay curve, were used to prove the existence of two luminescence centers in Ca6La4(SiO4)2(PO4)4O2:Eu2+. With the increase in doping concentration of Eu2+, the emission wavelength shows a red shift from 498 nm to 510 nm, which is mainly caused by the increase in crystal-field splitting by Eu2+. The optimized concentration of Eu2+ was confirmed to be 0.01, the Rc was calculated to be 20.09 Å and the energy transfer between Eu2+ was demonstrated to be by exchange interaction. Moreover, good thermal stability has been proved by a temperature-dependence experiment; it shows that the phosphor can maintain 55% of emitting intensity at 150 °C compared to that at room temperature. Finally, the Ca6La4(SiO4)2(PO4)4O2:Eu2+ phosphor was fabricated with commercial red (CaAlSiN3:Eu2+) and blue (BAM:Eu2+) phosphor coating on a n-UV chip. This proves that this green phosphor has the potential to be used in a w-LED lamp.

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Держатели документа:
China Univ Geosci, Beijing Key Lab Mat Utilizat Nonmetall Minerals &, Sch Mat Sci & Technol, Natl Lab Mineral Mat, Beijing 100083, Peoples R China.
SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.

Доп.точки доступа:
Xia, Y. F.; Liu, Y. G.; Huang, Z. H.; Fang, M. H.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Mei, L. F.
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    Cation substitution dependent bimodal photoluminescence in whitlockite structural Ca3-xSrx(PO4)2:Eu2+ (0 ≤ x ≤ 2) solid solution phosphors / H. P. Ji [et al.] // Inorg. Chem. - 2014. - Vol. 53, Is. 20. - P. 11119-11124, DOI 10.1021/ic501679f. - Cited References: 37. - This work was supported by the National Natural Science Foundations of China (Grant Nos. 51032007, 51002146, 51272242), the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20130022110006), the Natural Science Foundations of Beijing (2132050), the Program for New Century Excellent Talents in University of Ministry of Education of China (NCET-12-0950), Beijing Nova Program (Z131103000413047), and Beijing Youth Excellent Talent Program (YETP0635). V.V.A. acknowledges the Ministry of Education and Science of the Russian Federation for financial support. . - ISSN 0020-1669. - ISSN 1520-510X
   Перевод заглавия: Катион зависимая бимодальная люминесценция в твердом растворе Ca3-xSrx(PO4)2:Eu2+ (0 ˂ x ˂ 2) со структурой витлокита

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
LIGHT-EMITTING-DIODES
   EFFICIENT ENERGY-TRANSFER
   EMISSION-TUNABLE PHOSPHOR
   EXCITED WHITE LEDS
   CRYSTAL-STRUCTURE
   LUMINESCENCE PROPERTIES
   Mn2+ PHOSPHOR
   COLOR TONE
   PHASE
   Eu2+
Аннотация: Cation substitution dependent tunable bimodal photoluminescence behavior was observed in the Ca3-xSrx(PO4)2:Eu2+ (0 ≤ x ≤ 2) solid solution phosphors. The Rietveld refinements verified the phase purity and whitlockite type crystal structure of the solid solutions. The tunable photoluminescence evolution was studied as a function of strontium content, over the composition range 0.1 ≤ x ≤ 2. In addition to the emission band peak at 416 nm in Ca3(PO4)2:Eu2+, the substitution of Ca2+ by Sr2+ induced the emerging broad-band peak at 493-532 nm. A dramatic red shift of the emission peak located in the green-yellow region was observed on an increase of x in the samples with 0.75 ≤ x ≤ 2.00. The two emission bands could be related to the EuOn-Ca9 and EuOn-Ca9-xSrx emitting blocks, respectively. The values for the two kinds of emitting blocks in the solid solutions can be fitted well with the observed intensity evolution of the two emission peaks.

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Держатели документа:
China Univ Geosci, Sch Mat Sci & Technol, Beijing 100083, Peoples R China
Univ Sci & Technol Beijing, Sch Mat Sci & Engn, Beijing 100083, Peoples R China
SB RAS, LV Kirensky Phys Inst, Lab Crystal Phys, Krasnoyarsk 660036, Russia
SB RAS, Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk 630090, Russia
Tomsk State Univ, Funct Elect Lab, Tomsk 634050, Russia
Novosibirsk State Univ, Lab Semicond & Dielect Mat, Novosibirsk 630090, Russia
Univ Auckland, Dept Chem & Mat Engn, Auckland 1142, New Zealand

Доп.точки доступа:
Ji, H. P.; Huang, Z. H.; Xia, Zhiguo; Molokeev, M. S.; Молокеев, Максим Сергеевич; Atuchin, V. V.; Атучин, Виктор Валерьевич; Huang, S. F.
}
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Chemistry of vinylidene complexes. XX. Intramolecular carbonylation of vinylidene on the MnFe center: Spectroscopic and structural study. X-ray structure of the new trimethylenemethane type MnFe complex / A. B. Antonova [et al.] // J. Organomet. Chem. - 2011. - Vol. 696, Is. 4. - P. 963-970, DOI 10.1016/j.jorganchem.2010.10.035. - Cited References: 52. - This work was partially supported by the Presidium of the Russian Academy of Sciences (Program for Basic Research, Project No. 7.18) and Russian Foundation for Basic Research (Grant No. 09-03-90745-mob_st). Authors are grateful to Prof. N.A. Ustynyuk for useful discussions, Dr. E.A. Shor and Dr. A.M. Shor for giving the data of quantum chemical study. . - ISSN 0022-328X

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Organic
Рубрики:
MOLECULAR-STRUCTURE
   ORGANOMETALLIC CHEMISTRY
   TRICARBONYL COMPLEXES
   UNSATURATED CARBENES
   METAL VINYLIDENES
   TRANSITION-METALS
   ORGANIC-SYNTHESIS
   CRYSTAL-STRUCTURE
   IRON TRICARBONYL
   MANGANESE
Кл.слова (ненормированные):
Manganese -- Iron -- Carbonyl complexes -- Heteronuclear vinylidene complexes -- Intramolecular vinylidene carbonylation -- Trimethylenemethane complexes
Аннотация: Reactions of Fe-2(CO)(9) with Cp(CO)(2)Mn=C=CHPh (1) and Cp(CO)(PPh3)Mn=C=CHPh (3) gave the heterometallic trimethylenemethane complexes eta(4)-{C[Mn(CO)(2)Cp](CO)CHPh}Fe(CO)(3) (2) and eta(4)-{C[Mn(CO)(PPh3)Cp](CO)CHPh}Fe(CO)(3) (4), respectively. The formation of the benzylideneketene [PhHC=C=C=O] fragment included in complexes 2 and 4 occurs via intramolecular coupling of the carbonyl and vinylidene ligands. The structures of 3 and 4 were determined by single crystal XRD methods. The influence of the nature of the L ligands at the Mn atom on the structural and spectroscopic characteristics of eta(4)-{C[Mn(CO)(L)Cp](CO)CHPh}Fe(CO)(3) (L = CO (2), PPh3 (4)) is considered. According to the VT H-1 and C-13 NMR spectra, complex 2 reversibly transforms in solution into mu-eta(1):eta(1)-vinylidene isomer Cp(CO)(2)MnFe(mu-C=CHPh)(CO)(4) (2a), whereas complex 4 containing the PPh3 ligand is not able to a similar transformation. (C) 2010 Elsevier B.V. All rights reserved.

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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Krasnoyarsk 660049, Russia
Russian Acad Sci, Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, AN Nesmeyanov Organoelement Cpds Inst, Moscow 119991, Russia

Доп.точки доступа:
Antonova, A. B.; Chudin, O. S.; Vasiliev, A. D.; Васильев, Александр Дмитриевич; Rubaylo, A. I.; Verpekin, V. V.; Sokolenko, W. A.; Pavlenko, N. I.; Semeikin, O. V.
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Effect of electron correlations on the structure of photoprotein substrates / S. G. Ovchinnikov [et al.] // JETP Letters. - 2010. - Vol. 91, Is. 9. - P. 490-493, DOI 10.1134/S0021364010090122. - 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). . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
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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Держатели документа:
[Ovchinnikov, S. G.
Tomilin, F. N.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Ovchinnikov, S. G.
Antipina, L. Yu.
Tomilin, F. N.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Siberian Federal University, Krasnoyarsk 660041, Russian Federation

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Antipina, L. Yu.; Tomilin, F. N.; Томилин, Феликс Николаевич; Kuzubov, A. A.; Кузубов, Александр Александрович
}
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    Effect of Gd and Sr ordering in a sites of doped Gd0.2Sr0.8CoO3-δ perovskite on its structural, magnetic, and thermodynamic properties / V. A. Dudnikov [et al.] // J. Phys. Chem. C. - 2016. - Vol. 120, Is. 25. - P,. 13443-13449, DOI 10.1021/acs.jpcc.6b04810. - Cited References: 45. - The authors are thankful to the Russian Science Foundation (Project No. 16-13-00060) for financial support. The magnetic measurements were carried out in the Shared Facility Centre of P. N. Lebedev Physical Institute of RAS. . - ISSN 1932-7447
Рубрики:
Ln1-xSrxCoO(3-δ) Ln
   PROFILE REFINEMENT
   CRYSTAL-STRUCTURE
   OXYGEN-CONTENT
   COBALTITES
   OXIDE
   La1-xSrxCoO3-δ
   Dy3+
   SPIN
   Ho3+
Аннотация: Magnetic and thermodynamic properties of perovskite Gd0.2Sr0.8CoO3−δ, with ordered and disordered states of Gd and Sr in the A-sites of the crystal lattice have been studied revealing remarkable differences in the physical properties of the ordered and disordered states. The ordered samples have larger oxygen nonstoichiometry, heat capacity, and thermal expansion anomalies, and abnormal temperature dependence of the magnetization around 350 K.

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Держатели документа:
Kirensky Institute of Physics, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation
Lebedev Physical Institute, Moscow, Russian Federation
Institute of Chemistry and Chemical Technology, Krasnoyarsk, Russian Federation
Faculty of Physics, Lomonosov Moscow State University, Moscow, Russian Federation

Доп.точки доступа:
Dudnikov, V. A.; Дудников, Вячеслав Анатольевич; Orlov, Yu. S.; Орлов, Юрий Сергеевич; Gavrilkin, S. Yu.; Gorev, M. V.; Горев, Михаил Васильевич; Vereshchagin, S. N.; Solovyov, L. A.; Соловьев, Леонид Александрович; Perov, N. S.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
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Electronic and magnetic states of Fe ions in Co2FeBO5 / Y. V. Knyazev, N. V. Kazak, V. S. Zhandun [et al.] // Dalton Trans. - 2021. - Vol. 50, Is. 28. - P. 9735-9745, DOI 10.1039/d1dt00125f. - Cited References: 41. - The authors acknowledge Prof. I. S. Lyubutin for helpful discussions and a critical reading of the manuscript. This research is funded by the Russian Foundation for Basic Research (project no. 20-02-00559 and 21-52-12033), the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science (project no. 19-42-240016) and the President Council on Grants (project no. MK-2339.2020.2). The authors acknowledge financial support from the Spanish Ministry of Economy, Industry and Competitiveness (MINECO Grant No. MAT2017-83468-R and from the regional Government of Aragon (E12-20R RASMIA project) . - ISSN 1477-9226. - ISSN 1477-9234

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
TOTAL-ENERGY CALCULATIONS
CRYSTAL-STRUCTURE
SINGLE-CRYSTALS
Аннотация: The ludwigite Co2FeBO5 has been studied experimentally using 57Fe Mössbauer spectroscopy and theoretically using DFT + GGA calculations. The room-temperature Mössbauer spectra are composed of four quadrupole doublets corresponding to the high-spin Fe3+ ions in octahedral oxygen coordination. All components undergo splitting below 117 K due to the magnetic hyperfine fields. The DFT + GGA calculations performed for three models of Fe ion distributions have revealed that the ground state corresponds to the “Fe4(HS)” model with the high-spin Fe3+ ions located at the M4 site and the high-spin Co2+ ions located at the M1, M2, and M3 sites. A ferrimagnetic ground state, with the Co and Fe magnetic moments being nearly parallel to the b-axis and a total magnetic moment of circa 1.1μB f.u.−1, was found. The other Fe distributions cause an increase in the local octahedral distortions and transformation of the spin state. The calculated quadrupole splitting values are in good agreement with the experimental values obtained by Mössbauer spectroscopy.

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Держатели документа:
RAS, SB, KSC, Kirensky Inst Phys,Fed Res Ctr, Krasnoyarsk 660036, Russia.
CSIC, Univ Zaragoza, Inst Nanociencia & Mat Aragon, Zaragoza 50009, Spain.
Dept Fis Mat Condensada, Zaragoza 50009, Spain.
Univ Zaragoza, Serv Medidas Fis, Zaragoza 50009, Spain.
Reshetnev Siberian State Univ Sci & Technol, Krasnoyarsk 660037, Russia.

Доп.точки доступа:
Knyazev, Yu. V.; Князев, Юрий Владимирович; Kazak, N. V.; Казак, Наталья Валерьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Bartolome, J.; Arauzo, A.; Belskaya, N. A.; Bayukov, O. A.; Баюков, Олег Артемьевич; Bezmaternykh, L. N.; Безматерных, Леонард Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [20-02-00559, 21-52-12033]; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science [19-42-240016]; President Council on Grants [MK-2339.2020.2]; Spanish Ministry of Economy, Industry and Competitiveness (MINECO) [MAT2017-83468-R]; regional Government of Aragon (RASMIA project) [E12-20R]
}
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10.

    Electronic structure of β-RbNd(MoO4)2 by XPS and XES / V. V. Atuchin [et al.] // J. Phys. Chem. Solids. - 2015. - Vol. 77. - P. 101-108, DOI 10.1016/j.jpcs.2014.09.012. - 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. . - ISSN 0022-3697
   Перевод заглавия: Электронная структура b-RbNd(MoO4)2, исследованная при помощи РФЭС и РСМА

РУБ Chemistry, Multidisciplinary + Physics, Condensed Matter
Рубрики:
RAY-EMISSION-SPECTROSCOPY
   CRYSTAL-STRUCTURE
   PHOTOELECTRON-SPECTROSCOPY
   LUMINESCENCE PROPERTIES
   VIBRATIONAL PROPERTIES
   PHOTOEMISSION SPECTRA
   OPTICAL-PROPERTIES
   TERNARY MOLYBDATE
   AB-INITIO
   SYSTEM
Кл.слова (ненормированные):
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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Держатели документа:
SB RAS, Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk 630090, Russia
Tomsk State Univ, Funct Elect Lab, Tomsk 634050, Russia
Novosibirsk State Univ, Lab Semicond & Dielect Mat, Novosibirsk 630090, Russia
Natl Acad Sci Ukraine, Frantsevich Inst Problems Mat Sci, UA-03142 Kiev, Ukraine
SB RAS, Baikal Inst Nat Management, Lab Oxide Syst, Ulan Ude 670047, Russia
SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia
SB RAS, Inst Semicond Phys, Lab Nanodiagnost & Nanolithog, Novosibirsk 630090, Russia

Доп.точки доступа:
Atuchin, V. V.; Khyzhun, O. Y.; Chimitova, O. D.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Gavrilova, T. A.; Bazarov, B. G.; Bazarova, J. G.; Ministry of Education and Science of the Russian Federation; RFBR [12-02-90806-mol_rf_nr]
}
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