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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lykhin A. O., Novikova G. V., Kuzubov A. A., Staloverova N. A., Sarmatova N. I., Varganov S. A., Krasnov P. O.
Заглавие : A complex of ceftriaxone with Pb(II): synthesis, characterization, and antibacterial activity study
Коллективы : RFBR [14-03-31, 170 MOJI_a]
Место публикации : J. Coord. Chem.: Taylor & Francis, 2014. - Vol. 67, Is. 16. - З2783-2794. - ISSN 0095-8972, DOI 10.1080/00958972.2014.938065. - ISSN 1029-0389
Примечания : Cited References: 48. - The reported study was supported by RFBR, research project No. 14-03-31, 170 MOJI_a and Krasnoyarsk regional fund for supporting scientific and technological activities. We thank the Center for Equipment Joint Use of the Siberian Federal University. We are grateful to the HPC Research Departments of Siberian Federal University and Moscow University Supercomputing Center (SKIF MSU "Chebyshev") for the access to the high-performance computer clusters.
Предметные рубрики: BETA-LACTAM ANTIBIOTICS
TERNARY COMPLEX
METAL-COMPLEXES
BASIS-SETS
3 DECADES
RESISTANCE
COPPER(II)
CEPHALOSPORINS
EVOLUTION
1ST-ROW
Ключевые слова (''Своб.индексиров.''): ceftriaxone lead(ii) complex--dft--ir spectroscopy--tga--antibacterial screening
Аннотация: A Pb(II) complex with ceftriaxone (H2Ceftria) antibiotic was synthesized by reaction of ceftriaxone disodium salt (hemi)heptahydrate with lead nitrate in water–ethanol medium. The complex was characterized on the basis of complexometric titration, spectrophotometric and thermogravimetric analyses, capillary electrophoresis, IR, Raman and UV–vis spectroscopies, and density functional theory calculations. Pb(II) is five-coordinate with distorted square pyramidal geometry. The coordination of Ceftria2− to Pb(II) occurs through N and O of the triazine, lactam carbonyl, carboxylate, and amine groups. The antibacterial activity study showed that Klebsiella pneumoniae is resistant to [Pb(Ceftria)]·3H2O. The antibacterial activity of [Pb(Ceftria)]·3H2O against Staphylococcus aureus is reduced compared with ceftriaxone. In contrast, the antibacterial activity of [Pb(Ceftria)]·3H2O against Escherichia coli is 28% higher than that of ceftriaxone antibiotic.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Borisov A.A., Gavrichkov V. A., Ovchinnikov S. G.
Заглавие : Temperature and concentration dependences of the electronic structure of copper oxides in the generalized tight binding method
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 2003. - Vol. 97, Is. 4. - P773-780. - ISSN 1063-7761, DOI 10.1134/1.1625067
Примечания : Cited References: 25
Предметные рубрики: SUPERCONDUCTING-GAP ANISOTROPY
BAND-STRUCTURE
FERMI-SURFACE
NORMAL-STATE
BI2SR2CACU2O8+DELTA
EVOLUTION
Ключевые слова (''Своб.индексиров.''): doping (additives)--electron transitions--electronic structure--fermi level--fermi surface--electron correlations--pseudogap--tight binding method--valence band--copper oxides
Аннотация: The electronic structure of p-type doped HTSC cuprates is calculated by explicitly taking into account strong electron correlations. The smooth evolution of the electronic structure from undoped antiferromagnetic to optimally and heavily doped paramagnetic compositions is traced. For a low doping level, in-gap impurity-type states are obtained, at which the Fermi level is pinned in the low-doping region. These states are separated by a pseudogap from the valence band. The Fermi surfaces calculated for the paramagnetic phase for various concentrations of holes are in good agreement with the results of ARPES experiments and indicate a gradual change in the Fermi surface from the hole type to the electron type. (C) 2003 MAIK "Nauka/Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : PARLINSKI K., CURRAT R., VETTIER C., ALEKSANDROVA I. P., ECKOLD G.
Заглавие : Effect of hydrostatic-pressure on modulated phases in Rb2ZnBr4
Разночтения заглавия :авие SCOPUS: Effect of hydrostatic pressure on modulated phases in Rb2ZnBr4
Место публикации : Phys. Rev. B. - 1992. - Vol. 46, Is. 1. - P.106-114. - ISSN 0163-1829, DOI 10.1103/PhysRevB.46.106
Примечания : Cited References: 36
Предметные рубрики: INCOMMENSURATE PHASES
NEUTRON-SCATTERING
X-RAY
COMMENSURATE
TRANSITIONS
EVOLUTION
MODEL
WAVE
Аннотация: Neutron-diffraction studies on modulated Rb2ZnBr4, carried out under hydrostatic pressure, revealed two new commensurate phases characterized by wave vectors q = 2/7b* and q = 1/4b*, respectively. The first order phase transition between them is revealed by the coexistence of two distinct peaks in the diffraction pattern. The observed pressure-temperature phase diagram contains: the above-mentioned phases, the ferroelectric commensurate phase q = 1/3, and a region characterized by wave-vector values in the interval q = 2/7-1/3. In this region the modulation wave vector exhibits stepwise behavior as a function of pressure, but remains nearly constant iii temperature runs. We have found in this region a characteristic memory effect in which two temperature runs performed at the same pressure lead to two different modulation wave-vector values, while only the thermal history of the sample is different in the two runs. At ambient pressure we confirm the presence of a multipeaked diffraction pattern just above the lock-in transition to the commensurate q = 1/3 phase. At 122 K the phase transition from the 1/3 phase to the 1/4 phase is detected in pressure scans. The transition mechanism involves the q = 2/7 phase, at least as a metastable intermediate phase.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Korshunov M. M., Gavrichkov V. A., Ovchinnikov S. G., Manske D., Eremin I.
Заглавие : Effective parameters of the band dispersion in n-type high-T-c superconductors
Разночтения заглавия :авие SCOPUS: Effective parameters of the band dispersion in n-type high-Tc superconductors
Место публикации : Physica C: ELSEVIER SCIENCE BV, 2004. - Vol. 402, Is. 4. - P365-370. - ISSN 0921-4534, DOI 10.1016/j.physc.2003.10.017
Примечания : Cited References: 32
Предметные рубрики: DOPED CUPRATE SUPERCONDUCTORS
TIGHT-BINDING METHOD
QUASI-PARTICLES
COPPER OXIDES
LA2-XSRXCUO4
SYMMETRY
MODEL
EVOLUTION
ORDER
Ключевые слова (''Своб.индексиров.''): high-t-c superconductivity--electronic correlations--electron-doped cuprates--electron-doped cuprates--electronic correlations--high-tc superconductivity--approximation theory--atomic physics--band structure--binding energy--charge transfer--correlation methods--doping (additives)--electronic structure--hamiltonians--mathematical models--mathematical operators--oxide superconductors--perturbation techniques--photoelectron spectroscopy--atomic orbitals--conduction band--electron doped cuprates--electron spins--valence band--high temperature superconductors
Аннотация: The electronic structure of electron-doped cuprates is discussed in the regions of small and optimal doping. For optimal doping we obtain the parameters from a simple tight-binding analysis by fitting ARPES data, and for small doping we study the band structure by the generalized tight-binding method that takes strong electronic correlations into account explicitly. This method has also reproduced well the ARPES data for small doping. The effective low-energy Hamiltonian is the t-t'-J model with hopping parameters t and t'. We compare both methods and find very good agreement for the value of t while t' is different because it is caused by the different contribution of the short-range spin correlations. (C) 2003 Elsevier B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ma L., Xia Z., Atuchin V. V., Molokeev M. S., Auluck S., Reshak A. H., Liu Q.
Заглавие : Engineering oxygen vacancies towards self-activated BaLuAlxZn4-xO7-(1-x)/2 photoluminescent materials: An experimental and theoretical analysis
Место публикации : Phys. Chem. Chem. Phys.: Royal Society of Chemistry, 2015. - Vol. 17, Is. 46. - P.31188-31194. - ISSN 14639076 (ISSN), DOI 10.1039/c5cp05130d
Примечания : Cited References: 28. - The present work was supported by the National Natural Science Foundations of China (Grant No. 51572023, 51272242 and 51511130035), and Fundamental Research Funds for the Central Universities (FRF-TP-15-005A1). The author A. H. Reshak would like to acknowledge the CENTEM project, reg. no. CZ.1.05/2.1.00/03.0088, cofunded by the ERDF as part of the Ministry of Education, Youth and Sports OP RDI programme and, in the follow-up sustainability stage, supported through CENTEM PLUS (LO1402) by financial means from the Ministry of Education, Youth and Sports under the National Sustainability Programme I. Computational resources were provided by MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) infrastructures. SA would like to thank CSIR-NPL and Physics Department IIT Delhi for financial support. This work was partly supported by the Russian Foundation for Basic Research (Grant No. 15-52-53080 GFEN_a). VVA was partly supported by the Ministry of Education and Science of the Russian Federation.
Предметные рубрики: PHOSPHOR
LUMINESCENCE
EVOLUTION
OXIDES
IONS
Аннотация: Novel self-activated yellow-emitting BaLuAlxZn4-xO7-(1-x)/2 photoluminescent materials were investigated by a combined experimental and theoretical analysis. The effects of Al/Zn composition modulation, calcination atmosphere and temperature on the crystal structure and photoluminescence properties have been studied via engineering oxygen vacancies. Accordingly, BaLuAl0.91Zn3.09O7 prepared in an air atmosphere was found to be the stable crystalline phase with optimal oxygen content and gave a broad yellow emission band with a maximum at 528 nm. The self-activated luminescence mechanism is ascribed to the O-vacancies based on the density functional theory (DFT) calculation. A theoretical model originating from the designed oxygen vacancies has been proposed in order to determine the influence of O-vacancies on the band structure and self-activated luminescence. Therefore, the appearance of a new local energy level in the band gap will cause the wide-band optical transitions in the studied BaLuAlxZn4-xO7-(1-x)/2 materials.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavrichkov V. A., Borisov A. A., Ovchinnikov S. G.
Заглавие : Polarized ARPES spectra of undoped cuprates
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2001. - Vol. 43, Is. 10. - P1876-1884. - ISSN 1063-7834, DOI 10.1134/1.1410625
Примечания : Cited References: 15
Предметные рубрики: ELECTRONIC-STRUCTURE
COPPER OXIDES
PHOTOEMISSION
EVOLUTION
MODEL
HOLE
Аннотация: The spectral density (SD) in the ARPES spectra of anti ferromagnetic (AFM) dielectrics Sr2CuO2Cl2 and Ca2CuO2Cl2 along the principal symmetry directions of the Brillouin zone was studied by the generalized tight binding method. At the valence band top of these undoped cuprates in the AFM state, there is a pseudogap of magnetic nature with E-s(k) similar to 0-0.4 eV between a virtual level and the valence band proper. The observed similarity of dispersion along the Gamma -M and X-Y directions can be explained by the proximity of the B-3(1g) triplet and the Zhang-Rice singlet levels. The value of parity of the polarized ARPES spectra at the Gamma, M, and X points calculated for the AFM phase of undoped cuprates with an allowance for the partial contributions is even. The conditions favoring observation of the partial contributions in polarized ARPES spectra are indicated. Due to the spin fluctuations, the virtual level acquires dispersion and possesses a small spectral weight. Probably, this level cannot be resolved on the background of the main quasi-particle peak as a result of the damping effects. (C) 2001 MAIK "Nauka/Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavrichkov V. A., Ovchinnikov S. G.
Заглавие : The band structure of n-type cuprate superconductors with the T '(T) structure taking into account strong electron correlation
Разночтения заглавия :авие SCOPUS: The band structure of n-type cuprate superconductors with the T′(T) structure taking into account strong electron correlation
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 2004. - Vol. 98, Is. 3. - P556-564. - ISSN 1063-7761, DOI 10.1134/1.1705708
Примечания : Cited References: 18. - This work was financially supported by the Russian Foundation for Basic Research (project no. 03-02-16124), RFFI-KKFN “Eniseœ” (project no. 02-02-97705), INTAS (project no. 01-0654), integration program of URO and Siberian Division, Russian Academy of Sciences
Предметные рубрики: QUASI-PARTICLES
COPPER OXIDES
TEMPERATURE
LA2-XSRXCUO4
ND2-XCEXCUO4
EVOLUTION
MOMENTS
Ключевые слова (''Своб.индексиров.''): dielectric properties--electric conductance--electron transitions--electronic structure--fermi level--phase diagrams--semiconductor doping--conduction bands--electron correlation--spectral density--superconducting materials
Аннотация: The spectral density, dispersion relations, and the position of the Fermi level for n-doped compositions based on NCO and LCO were calculated within the framework of the generalized tight binding method. As distinguished from LCO, the dielectric gap in NCO is nonlinear in character. We observe a virtual level both at the bottom of the conduction band and at the top of the valence band in both compounds. However, its position corresponds to the extreme bottom of the conduction band in LCO and is 0.1 - 0.2 eV above the bottom in NCO. This explains why we observe Fermi level pinning in n-LCO as the concentration of the doping component grows and reproduce its absence in NCCO at low doping values. We also found both compositions to be unstable in a narrow concentration range with respect to a nonuniform charge density distribution. The relation between the phase diagram for NCCO and the calculated electronic structure is discussed. (C) 2004 MAIK "Nauka/Interperiodica".
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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 : Interaction of iron carbide and sulfur under P–T conditions of the lithospheric mantle
Коллективы : Russian Foundation for Basic Research [14-05-31061], Council for Grants and Support of the Leading Scientific Schools of the President of the Russian Federation [NSh 2024.2014.5]
Место публикации : Dokl. Earth Sci.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 463, Is. 1. - P.707-711. - ISSN 1028-334X, DOI 10.1134/S1028334X15070077
Примечания : This study was supported by the Russian Foundation for Basic Research (project no. 14-05-31061) and by the Council for Grants and Support of the Leading Scientific Schools of the President of the Russian Federation (NSh 2024.2014.5).
Предметные рубрики: MINERAL INCLUSIONS
DIAMOND
CARBON
EVOLUTION
CORES
Аннотация: Experimental studies were performed in the Fe3C–S system at P = 6.3 GPa, T = 900–1600°C, and t = 18–20 h. The study aimed to characterize the conditions of iron carbide stability in a reduced lithospheric mantle and to reveal the possibility of the formation of elemental carbon by the interaction of iron carbide and sulfur. It was found that the reaction at T 1200°C proceeds with the formation of a pyrrhotite–graphite assemblage by the following scheme: 2Fe3C + 3S2 → 6FeS + 2C0. The crystallization of graphite at T 1200°C is accompanied by the generation of sulfide and metal–sulfide melts and via 2Fe3C + 3S2 → 6[Fe–S(melt) + Fe–S–C(melt)] + 2C(graphite)0 reaction. Resulting from the carbon-generating reactions, not only graphite crystallized in sulfide or metal–sulfide melts, but the growth of diamond also takes place. The obtained data allow one to consider cohenite as a potential source of carbon in the processes of diamond and graphite crystallization under the conditions of a reduced lithospheric mantle. The interaction of iron carbide and sulfur under which carbon extraction proceeds may be one of possible processes of the global carbon cycle. © 2015, Pleiades Publishing, Ltd
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krinitsyn A., Nikolaev S., Ovchinnikov S. G.
Заглавие : Cluster size and shape effect on the electronic structure of the Hubbard model within the norm-conserving cluster perturbation theory
Коллективы : Siberian Federal University [F-11]; Presidium of RAS Program [20.7]; [NSh-1044.2012.2]; [MK-1168.2012.2]
Место публикации : J. Supercond. Nov. Magn.: Springer, 2014. - Vol. 27, Is. 4. - P.955-963. - ISSN 1557-1939, DOI 10.1007/s10948-013-2418-7. - ISSN 1557-1947
Примечания : Cited References: 59. - This work was supported by Grants NSh-1044.2012.2 and MK-1168.2012.2, Siberian Federal University: Grant F-11, and the Presidium of RAS Program 20.7.
Предметные рубрики: NARROW ENERGY-BANDS
CUPRATE SUPERCONDUCTORS
PHOTOEMISSION SPECTRA
PSEUDOGAP
ANTIFERROMAGNET
EXCITATIONS
EVOLUTION
SYSTEMS
PHASE
STATE
Ключевые слова (''Своб.индексиров.''): cluster perturbation theory--hubbard model--strong correlations--density of states--fermi surface
Аннотация: Within a new norm-conserving approach to the cluster perturbation theory (CPT) for the 2d Hubbard model we study the effect of the cluster size and shape on the electronic structure. We have compared two type of clusters, 4-cluster (2x2) and 5-cluster (cruciform of 5 atoms). With 4-cluster we can treat exactly the first and second neighbours correlations, C (1) and C (2). With 5-cluster the third neighbour correlations C (3) are also treated exactly. The band structure in the CPT with 4- and 5-clusters differs remarkably. The quasiparticle spectral weight map for 5-clusters is very similar to the Quantum Monte Carlo (QMC) and the variational CPT data. With increasing doping, small hole Fermi surface transforms into conventional Fermi-liquid type large Fermi surface through Lifshitz quantum phase transitions.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuz’min V. I., Nikolaev S. V., Ovchinnikov S. G.
Заглавие : Influence of varying magnetic order in an external magnetic field on the electronic structure and Fermi surface within the t–J model
Место публикации : JETP Letters. - 2016. - Vol. 103, Is. 2. - P.125-130. - ISSN 00213640 (ISSN), DOI 10.1134/S0021364016020089
Примечания : Cited References: 46. - This work was supported by the Russian Science Foundation (project no. 14-12-00061).
Предметные рубрики: C copper oxides
Quantum oscillations
Cuprate superconductors
Hubbard-model
Temperature
Excitations
YBa2Cu3OY
Evolution
Phase
Аннотация: We investigate the electronic structure of the two-dimensional t–J model in a transverse external static magnetic field with canted long-range magnetic order using cluster perturbation theory. The distribution of the spectral weight in the whole range of fields from zero to ferromagnetic saturation is explored. We demonstrate the possibility of a sharp change in a distribution of spectral weight at the Fermi level associated with the magnetic correlations when varying magnetic field.
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