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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Zaitsev A. I., Molokeev M. S., Aleksandrovsky A. S., Kuzubov A. A., Ignatova N. Y., Kesler V. G.
Заглавие : Electronic structure of α-SrB[[d]]4[[/d]]O[[d]]7[[/d]]: experiment and theory
Место публикации : J. Phys.: Condens. Matter. - 2013. - Vol. 25, no. 8. - Ст.085503. - DOI 10.1088/0953-8984/25/8/085503
Аннотация: The investigation of valence band structure and electronic parameters of constituent element core levels of α-SrB4O7 has been carried out with x-ray photoemission spectroscopy. Optical-quality crystal α-SrB4O7 has been grown by the Czochralski method. Detailed photoemission spectra of the element core levels have been recorded from the powder sample under excitation by nonmonochromatic Al Kα radiation (1486.6 eV). The band structure of α-SrB4O7 has been calculated by ab initio methods and compared to XPS measurements. It has been found that the band structure of α-SrB4O7 is weakly dependent on the Sr-related states.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lyubutin I. S., Starchikov S. S., Lin Chun-Rong, Lu Shin-Zong, Shaikh M. O., Funtov K. O., Dmitrieva T. V., Ovchinnikov S. G., Edelman I. S., Ivantsov R. D.
Заглавие : Magnetic, structural, and electronic properties of iron sulfide Fe3S4 nanoparticles synthesized by the polyol mediated process
Место публикации : J. Nanopart. Res.: Springer, 2013. - Vol. 15. - P.1397. - DOI 10.1007/s11051-012-1397-0
Аннотация: Iron sulfide nanoparticles Fe3S4 with the spinel-type crystal structure were synthesized by the polyol mediated process. The particle size depends on preparation conditions and varies from 9 to 20 nm. Mössbauer data have revealed that the dominating fraction of iron ions in the 9-nm sample is in the high-spin ferric state. This implies an occurrence of the cation vacancies in nonstoichiometric greigite. The stoichiometric phase of greigite Fe3S4 dominates in the 18-nm-size nanoparticles. Magnetic measurements have shown a ferrimagnetic behavior of all samples at temperatures between 78 and 300 K. The estimated value of magnetic moment of the stoichiometric greigite nanoparticles is about 3.5 μB per Fe3S4 unit. The Mössbauer spectra indicate a superparamagnetic behavior of small particles, and some fraction of superparamagnetic phase is observed in all samples synthesized which may be caused by the particle size distribution. The blocking temperatures of T B ≈ 230 and 250 K are estimated for the 9 and 14 nm particles, respectively. The Mössbauer parameters indicate a great degree of covalency in the Fe–S bonds and support the fast electron Fe3+ ⇆ Fe2+ exchange in the B-sites of greigite. An absence of the Verwey transition at temperatures between 90 and 295 K is established supporting a semimetal type of conductivity. The temperature and magnetic field dependences of the magnetic circular dichroism (MCD) of optical spectra were measured in Fe3S4 for the first time. The spectra differ substantially from that of the isostructural oxide Fe3O4. It is supposed that the MCD spectra of greigite nanoparticles result from the collective electron excitations in a wide band with superimposed peaks of the d–d transitions in Fe ions.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Aleksandrovsky A. S., Atuchin V. V., Kesler V. G., Zaitsev A. I., Molokeev M. S., Kuzubov A. A., Ignatova N. Y.
Заглавие : Electronic structure of α-SrB4O7: Experiment and theory
Коллективы : Russian-French workshop on Nanosciences and Nanotechnologies, Российская академия наук, Сибирское отделение РАН, Институт неорганической химии им. А.В. Николаева Сибирского отделения РАН, Институт катализа им. Г.К. Борескова Сибирского отделения РАН, Институт физики полупроводников им. А.В. Ржанова Сибирского отделения РАН
Место публикации : The 7th Russian-French workshop on Nanosciences and Nanotechnologies: Program and abstract book/ ed. A. V. Okotrub. - Novosibirsk, 2013. - P.47. - ISBN 978-5-901688-29-8
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Atuchin V. V., Aleksandrovsky A. S., Ignatova N. Y., Kesler V. G., Kuzubov A. A., Molokeev M. S., Zaitsev A. I.
Заглавие : Electronic structure of α-SrB4O7
Коллективы : Институт нанотехнологий микроэлектроники РАН, Ульяновский государственный университет, Российский фонд фундаментальных исследований, Академия наук Татарстана, "Opto-, nanoelectronics, nanotechnology, and microsystems", International Conference (2013 ; Jul. ; 26-30; Ulyanovsk, Russia), "Опто-, наноэлектроника, нанотехнологии и микросистемы", международная конференция (2013 ; июль.; 26-30; Ульяновск)
Место публикации : XVI Международная конференция "Опто-, наноэлектроника, нанотехнологии и микросистемы": Труды. - Ульяновск, 2013. - P.101-101
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Isaenko L. I., Kesler V. G., Lin Z. S., Molokeev M. S., Yelisseyev A. P., Zhurkov S. A.
Заглавие : Exploration on anion ordering, optical properties and electronic structure in K3WO3F3 elpasolite
Место публикации : J. Solid State Chem. - 2012. - Vol. 187. - P.159-164. - ISSN 0022-4596, DOI 10.1016/j.jssc.2011.12.037
Примечания : Cited References: 50. - This study is partly supported by SB RAS Project No. 34. ZSL acknowledges the funding support of No. 91022036, 11174297, 2010CB630701, and 2011CB922204 in China. Authors also wish to thank V. D. Fokina for microcaloric measurements.
Предметные рубрики: PHASE-TRANSITIONS
CRYSTAL-GROWTH
FERROELECTRIC K3WO3F3
SOLID-STATE
OXYFLUORIDE
FLUORIDE
POLAR
CS
(NH4)(3)MOO3F3
APPROXIMATION
Anion ordering
Chemical routes
Elpasolite
First-priciples calculation
Forbidden band
Low temperatures
Non-linear optical coefficients
Nonlinear optical crystal
Optical transparency
Oxyfluorotungstate
Room temperature
Ключевые слова (''Своб.индексиров.''): oxyfluorotungstate--structure--nonlinear optical crystals--electronic and optical properties--first-principles calculations
Аннотация: Room-temperature modification of potassium oxyfluorotungstate, G(2)-K3WO3F3, has been prepared by low-temperature chemical route and single crystal growth. Wide optical transparency range of 0.3-9.4 mu m and forbidden band gap E-g=4.32 eV have been obtained for G(2)-K3WO3F3 crystal. Meanwhile, its electronic structure has been calculated with the first-principles calculations. The good agreement between the theorectical and experimental results have been achieved. Furthermore, G(2)-K3WO3F3 is predicted to possess the relatively large nonlinear optical coefficients. (C) 2012 Elsevier Inc. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Fedorov D. G., Sorokin P. B., Sakai S., Entani S., Ohtomo M., Matsumoto Y., Naramoto H.
Заглавие : Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature
Место публикации : J. Phys. Chem. Lett. - 2012. - Vol. 3, Is. 15. - P.2003-2008. - ISSN 1948-7185, DOI 10.1021/jz300625t
Примечания : Cited References: 42. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and the Molecular Spintronics Group for hospitality and fruitful collaboration. D.G.F. thanks Prof. Kazuo Kitaura for many fruitful discussions and the Next Generation SuperComputing Project, Nanoscience Program and Strategic Programs for Innovative Research (MEXT, Japan) for financial support. This work was partially supported by Russian Ministry of Education and Science (Contract No. 16.552.11.7014) (P.B.S.).
Предметные рубрики: MOLECULAR-ORBITAL METHOD
WALLED CARBON NANOTUBES
GRAPHENE NANORIBBONS
ELECTRONIC-STRUCTURE
OPTICAL-TRANSITIONS
SOLIDS
BOND
Aromatic rings
Conical surfaces
Finite length
Fragment molecular orbital methods
Graphene nanoribbons
Intrinsic curvature
Nanoribbons
Out-of-plane
Structural stress
Ключевые слова (''Своб.индексиров.''): zigzag nanoribbons--hexagonal atomic lattices--fluorine-terminated graphene
Аннотация: The atomic and electronic structure of narrow zigzag nanoribbons with finite length, consisting of graphene terminated by fluorine on one side, hexagonal (h) h-BN, and h-SiC were studied with density functional theory. It is found that the asymmetry of nanoribbon edges causes a uniform curvature of the ribbons due to structural stress in the aromatic ring plane. Narrow graphene nanoribbons terminated with fluorine on one side demonstrate a considerable out-of-plane bend, suggesting that the nanoribbon is a fraction of a conical surface. It is shown that the intrinsic curvature of the narrow nanoribbons destroys the periodicity and results in a systematic cancellation of the dipole moment. The in- and out- of-plane curvature of thin arcs allows their closure in nanorings or cone fragments of giant diameter. Using the fragment molecular orbital method, we optimized the structure of a planar giant arc and a closed ring of h-BN with a diameter of 105 nm.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Isaenko L. I., Kesler V. G., Kang L., Lin Z. S., Molokeev M. S., Yelisseyev A. P., Zhurkov S. A.
Заглавие : Structural, spectroscopic, and electronic properties of cubic G0-Rb2KTiOF5 oxyfluoride
Место публикации : J. Phys. Chem. C: American Chemical Society, 2013. - Vol. 117, Is. 14. - P.7269-7278. - ISSN 1932-7447, DOI 10.1021/jp401391y
Примечания : Cited References: 80. - This study was supported by SB RAS (Grant 28.13), the National Natural Science Foundation of China under Grants 11174297 and 91022036, and the National Basic Research Project of China (Nos. 2010CB630701 and 2011CB922204).
Предметные рубрики: RAY PHOTOELECTRON-SPECTROSCOPY
SURFACE CHEMICAL-STABILITY
EFFECTIVE IONIC-RADII
PHASE-TRANSITIONS
CRYSTAL-GROWTH
HEAT-CAPACITY
CORE LEVELS
RB2KTIOF5
FLUORIDES
OXIDES
Аннотация: The G0-Rb2KTiOF5 single crystals with dimensions up to nearly a centimeter in size have been prepared by slow solidification method. The elpasolite-related crystal structure of G0-Rb2KTiOF5 has been refined by Rietveld method at T = 298 K (space group Fm (3) over barm, Z = 4, a = 8.880(1) angstrom, V = 700.16(2) angstrom(3); R-B = 2.66%). The wide optical transparency range of 0.25-9 mu m and forbidden band gap of E-g = 3.87 eV have been obtained for the G0-Rb2KTiOF5 crystal. Dominating photoluminescence bands at 3.36 and 2.33 eV are related to free and self-trapped excitons, respectively. The electronic structure of G0-Rb2KTiOF5 has been evaluated by X-ray photoelectron spectroscopy and calculated with the first-principles methods. A good agreement between theoretical and experimental results has been achieved. Chemical bonding effects have been discussed for all metal ions using binding energy difference parameters and a wide comparison with related oxides and fluorides. The competition between O2- and F- ions for metal valence electrons has been found.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Molokeev M. S., Yurkin G. Yu., Gavrilova T. A., Kesler V. G., Laptash N. M., Flerov I. N., Patrin G. S.
Заглавие : Synthesis, structural, magnetic, and electronic properties of cubic CsMnMoO3F3 oxyfluoride
Место публикации : J. Phys. Chem. C: American Chemical Society, 2012. - Vol. 116, Is. 18. - P.10162-10170. - ISSN 1932-7447, DOI 10.1021/jp302020f
Примечания : Cited References: 64. - We thank Dr. A.M. Ziatdinov for the electron paramagnetic resonance measurements. This study was partly supported by SB RAS (Grant 28).
Предметные рубрики: RAY PHOTOELECTRON-SPECTROSCOPY
PHASE-TRANSITIONS
CORE LEVELS
SURFACE CHARACTERIZATION
CRYSTAL-STRUCTURE
CLEAVED SURFACE
MIXED-VALENCE
OXIDES
MN
MOLYBDENUM
Chemical bondings
Cubic phase
Energy differences
Heat capacity measurements
Oxyfluorides
Powder samples
Solid-state synthesis
Space Groups
Temperature range
Valence electron
Binding energy
Chemical bonds
Electronic structure
Fluorine compounds
Magnetic properties
Metal ions
Photoelectrons
Rietveld method
X ray photoelectron spectroscopy
Electronic properties
Аннотация: A powder sample of CsMnMoO3F3 oxyfluoride has been prepared by solid state synthesis. The pyrochlore-related crystal structure of CsMnMoO3F3 has been refined by the Rietveld method at T = 298 K (space group Fd-3m, a = 10.59141(4) angstrom, V = 1188.123(8) angstrom(3); R-B = 3.44%). The stability of the cubic phase has been obtained over the temperature range T = 110-293 K by heat capacity measurements. Magnetic properties have been measured over the range of T = 2-300 K. The electronic structure of CsMnMoO3F3 has been evaluated by X-ray photoelectron spectroscopy. Chemical bonding effects have been discussed for all metal ions using binding energy difference parameters and wide comparison with related oxides and fluorides. The competition between O-2(-) and F- ions for metal valence electrons has been found.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Cao G. X., Korshunov M. M., Gao Y. Z., Le Tacon M., Singh D. J., Lin C. T.
Заглавие : Anomalous in-plane electronic scattering in charge ordered Na 0.41CoO 2•0.6H 2O
Место публикации : Phys. Rev. Lett.: American Physical Society, 2012. - Vol. 108, Is. 23. - Ст.236401. - ISSN 0031-9007, DOI 10.1103/PhysRevLett.108.236401
Примечания : Cited References: 41. - We thank H. Habermeier, D. Mandrus, B. C. Sales, I. Eremin, I. I. Mazin, and P. J. Hirschfeld for useful discussions. G. Cao acknowledges support from NSFC (No. 10804068, 10774097). M. M. K. acknowledges support from RFBR (Grant No. 09-02-00127), Presisium of RAS program "Quantum physics of condensed matter" N5.7, Integration Grant of SBRAS-UrBRAS N40, and Russian FCP (GK 16.740.12.0731), and The Dynasty Foundation and ICFPM. Work at ORNL was supported by the Department of Energy, BES, Materials Science and Engineering Division.
Предметные рубрики: SUPERCONDUCTIVITY
TRIPLET
FLUCTUATIONS
IONS
Аннотация: We report electronic transport measurements on high quality floating zone grown NaxCoO2 and Na0.41CoO2·0.6H2O single crystals. We find an in-plane electronic scattering minimum near 11 K and a clear charge ordering at approximately 50 K. The electronic and magnetic properties in hydrated and nonhydrated Na0.41CoO2 samples are similar at higher temperature, but evolve in markedly different ways below ∼50 K, where a strong ferromagnetic tendency is observed in the hydrated sample. Model calculations show the relationship of this tendency to the structure of the Fermi surface. The results, particularly the clear differences between the hydrated and nonhydrated material show a substantially enhanced ferromagnetic tendency upon hydration. Implications for superconductivity are discussed.
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Makarov I. A., Shneyder E. I., Togushova Yu. N., Korshunov M. M., Gavrichkov V. A.
Заглавие : Magnetic mechanisms of pairing in strongly correlated electron system of copper oxides
Место публикации : Recent advances in superconductivity research. - New York: Nova Science Publishers, 2013. - Chapter 6. - P.93-143. - ISBN 978-1-62618-406-0
Ключевые слова (''Своб.индексиров.''): strong electronic correlations--magnetic mechanism of pairing--quantum phase transitions--electronic structure--hubbard operators--cuprates
Аннотация: The multielectron LDA+GTB approach has been developed to calculate electronic structure of strongly correlated cuprates. At low energies the effective Hamiltonian of the t- t’- t”- t﬩-J*-J﬩ -model has been derived with parameters coming from the ab initio calculation for LSCO. The electronic structure of LSCO has been calculated self-consistently with the short-range antiferromagnetic order for various doping level. Two Lifshitz-type quantum phase transitions with Fermi surface topology changes have been found at dopings x(c1) = 0.15 and x(c2) = 0.24. Its effect on normal and superconducting properties has been calculated. The interatomic ex change parameter and its pressure dependence has been calculated within LDA+GTB scheme. The magnetic mechanisms of d-wave pairing induced by static and dynamical spin correlations are discussed. Simultaneous treatment of magnetic and phonon pairing results in the conclusion that both contributions are of the same order. For two layer cuprates like YBCO the interlayer hopping and exchange effects on the electronic structure and doping dependence of Tc is discussed as well as the Coulomb interaction induced mechanism of pairing.
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11.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Orlov Yu.S., Ovchinnikov S. G., Dudnikov V. A., Fedorov A. S., Kuzubov A. A.
Заглавие : Structural properties and high temperature spin and electronic transitions in GdCoO[[d]]3[[/d]]: experiment and theory
Коллективы : Euro-Asian Symposium "Trends in MAGnetism": Nanomagnetism
Место публикации : V Euro-Asian simposium "Trend in MAGnetism": Nanomagnetism: abstracts. - Vladivostok: FEFU, 2013. - С. 200. - ISBN 978-5-7444-3124-2
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12.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Orlov Yu.S. , Dudnikov V. A., Fedorov A. A., Kazak N. V., Voronov V. N., Solovyev L. A., Anshits A. G., Vereschagin S. N., Shishkina N. N., Petrov N. S., Babkin R. Yu., Lamanova K. L., Pashkevich Yu. G., Kuzubov A. A.
Заглавие : Magnetic, electronic and structural properties of mott insulators close to spin crossover
Коллективы : Euro-Asian Symposium "Trends in MAGnetism": Nanomagnetism
Место публикации : V Euro-Asian simposium "Trend in MAGnetism": Nanomagnetism: abstracts. - Vladivostok: FEFU, 2013. - С. 28. - ISBN 978-5-7444-3124-2
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13.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Atuchin V. V., Grossman V. G., Lin Z., Molokeev M. S., Bazarov B. G., Bazarova Zh.G.
Заглавие : Preparation, structural and electronic properties of nonlinear optical borates K2(1-x)Rb2xAl2B2O7
Коллективы : International Symposium on Laser Interaction with Matter (LIMIS 2014) (2; 2012; сент. ; 9-12; Xi`an, China)
Место публикации : Abstract of the 2th Int. Symp. on Laser Interaction with Matter. - 2012. - P.184
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14.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Atuchin V. V., Bazarov B. G., Chimitova O. D., Bekenev V. L., Khyzhun O. Yu., Bazarova Zh. G.
Заглавие : Synthesis and electronic structure of orthorhombic molybdate RbNd(MoO4)2
Коллективы : International Conference on the Physics of Optical Materials and Devices , Vinča Institute of Nuclear Sciences,, University of Belgrade, Laboratoire de Chimie de la Matière Condensée de Paris
Место публикации : The 3rd Int. Conf. on the Physics of Optical Materials and Devices. ICOM 2012: book of abstracts. - 2012. - P.209
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15.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Chimitova O. D., Khyzhun O.Yu., Bekenev V. L., Atuchin V. V., Gavrilova T. A., Molokeev M. S., Surovtsev N. V., Bazarov B. G., Bazarova Zh.G.
Заглавие : Solid state synthesis, spectroscopic and electronic properties of RbNd(MoO4)2
Коллективы : Институт нанотехнологий микроэлектроники РАН, Ульяновский государственный университет, Российский фонд фундаментальных исследований, Академия наук Татарстана, "Opto-, nanoelectronics, nanotechnology, and microsystems", International Conference (2012 ; sept. ; 4-7; Ulyanovsk, Russia), "Опто-, наноэлектроника, нанотехнологии и микросистемы", международная конференция (2013 ; июль.; 26-30; Ульяновск)
Место публикации : XVI Международная конференция "Опто-, наноэлектроника, нанотехнологии и микросистемы": Труды. - Ульяновск, 2012. - P.116
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16.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Kidyarov B. I., Atuchin V. V., Isaenko L. I., Kesler V. G., Lin Z. S., Molokeev M. S., Yelisseyev A. P., Zhurkov S. A.
Заглавие : Electronic structure and nonlinear optical properties of monoclinic G2-K3WO3F3
Коллективы : Воронежский государственный технический университет, Российская академия наук, Международный семинар по физике сегнетоэластиков (7(12); 2012 ; сент. ; 10-13; Воронеж), International Seminar on ferroelastic physics (7; 2012 ; Sept. 10-13; Voronezh)
Место публикации : The 7th International Seminar on Ferroelastic Physics: abstract book. - Voronezh, 2012. - P.65
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17.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Shlegel N. V., Chimitova O. D., Khuzhum O.Yu, Atuchin V. V., Gavrilova T. A., Molokeev M. S., Bazarov B. G., Bazarova Zh.G.
Заглавие : Preparation, spectroscopic and electronic properties of microcrystalline dimolybdate RbNd(MoO4)2
Коллективы : Институт монокристаллов Национальной академии Украины, Институт кристаллографии им. А.В. Шубникова РАН, Национальный исследовательский центр "Курчатовский институт", Национальный исследовательский технологический университет "МИСИС", Государственный научно-исследовательский и проектный институт редкометаллической промышленности, Украинская ассоциация по росту кристаллов, Национальный комитет кристаллографов России, Конференция стран СНГ по росту кристаллов (1-5 октября 2012; Харьков, Украина)
Место публикации : Тезисы Конференции стран СНГ по росту кристаллов. - 2012. - P.236
Аннотация: Preparation, spectroscopic and electronic properties of microcrystalline dimolybdate RbNd(MoO4)2 [et al.]
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Orlov Yu.S., Solovyov L. A., Dudnikov V. A., Fedorov A. S., Kuzubov A. A., Kazak N. V., Voronov V. N., Vereshchagin S. N., Shishkina N. N., Perov N. S., Lamonova K. V., Babkin R.Yu., Pashkevich Yu.G., Anshits A. G., Ovchinnikov S. G.
Заглавие : Structural properties and high-temperature spin and electronic transitions in GdCoO3: Experiment and theory
Место публикации : Phys. Rev. B: American Physical Society, 2013. - Vol. 88, Is. 23. - Ст.235105. - P. - ISSN 1098-0121, DOI 10.1103/PhysRevB.88.235105
Аннотация: We have investigated the x-ray diffraction (XRD) structure, magnetic susceptibility, and heat capacity of GdCoO3 in a wide temperature range. A model of phase separation of the low-spin (LS) and high-spin (HS) states has been proposed based on the analysis of XRD peak shape anomalies in the temperature range 200-800 K. From magnetic measurements we separated the HS Co3+ contribution and fitted it with the temperature-dependent spin gap. We found a smooth LS-HS crossover at T=800 K. The possible contribution of the intermediate spin (IS) state to the thermodynamics is excluded by the calculation IS-LS excitation energy within the modified crystal-field approach. In the two-phase model, with HS/LS probabilities calculated from the found spin gap and the LS and HS volumes calculated by the DFT-GGA method, we were able to reproduce the temperature dependence of the unit-cell volume and thermal expansion. Thus, we conclude that in GdCoO3 the main mechanism of the lattice expansion is not the conventional lattice anharmonicity, but the HS/LS fluctuations. The electronic structure has been calculated by the LDA+GTB method. At zero temperature, we have obtained the charge-transfer insulator with the charge gap Eg=0.5 eV. The thermal population of the HS term results in the in-gap band formation inside the insulator gap and smooth insulator-metal transition at TIMT=780 K. Heat-capacity measurements revealed a smooth maximum near the TIMT. © 2013 American Physical Society.
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19.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Orlov Yu. S.
Заглавие : Temperature andmagnetic field dependent LDA+GTB band structure of LaCoO3
Коллективы : Национальная Академия наук Украины, Институт металлофизики НАН Украины, "Electronic Structure and Electron Spectroscopies", V. V. Nemoshkalenko Memorial Conference and Workshop (20-23 may 2013; Kiev, Ukraine)
Место публикации : V. V. Nemoshkalenko Memor. Conf. and Workshop "Electronic Struct. and Electron Spectrosc." (ES&ES 2013). - 2013. - P.
Аннотация: Quasiparticle band structure of spin singlet Mott insulator LaCoO3 is calculated within the multielectron LDA+GTB approach. The low spin (LS) Co+3 ground term is separated by a small spin gap Es ~10 meV from the nearest excited high spin (HS) term. At T=0 the top of the valence (bottom of conductivity) band is determined by the electron removal (addition) to the LS terms of d5(d7) configuration. The large insulator gap is equal to Eg=1.5 eV. At finite temperature the nonzero population of the HS d6 configuration results in the additional HS d6 ‐HS d5 electron removal excitation forming the in‐gap band below the bottom of the valence band. The width of the in‐gap increases with temperature, Eg decreases up to zero at TIMT=585. Smooth insulator metal transition occurs around this temperature. The magnetic susceptibility has two maxima, the first at T~Es, and the second at TIMT. Strong magnetic field also decrease Es and at T=0 the insulator metal transition takes place at H65T. For another ReCoO3 higher value of the spin gap shifts spin transition and insulator –metal transition to higher temperatures.
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20.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Korshunov M. M., Togushova Yu.N., Eremin I., Hirschfeld P. J.
Заглавие : Spin-orbit coupling in Fe-based superconductors
Коллективы : Национальная Академия наук Украины, Институт металлофизики НАН Украины, "Electronic Structure and Electron Spectroscopies", V. V. Nemoshkalenko Memorial Conference and Workshop (20-23 may 2013; Kiev, Ukraine)
Место публикации : V. V. Nemoshkalenko Memor. Conf. and Workshop "Electronic Struct. and Electron Spectrosc." (ES&ES 2013). - 2013. - P.13
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