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A. N. Ermilov 《Theoretical and Mathematical Physics》1992,92(2):931-936
The Monte Carlo method has been used to investigate the magnetic properties of doped copper-oxide high-temperature superconductors and phase separation in La2CuO4+. The calculations were based on a model in accordance with which a hole induced by the dopant or excess oxygen changes the antiferromagnetic interaction between neighboring copper spins to a ferromagnetic interaction in a group of Cu–Cu bonds forming a nest of defect bonds. For copper oxides with impurities in which the nests are distributed in accordance with a random law and frozen the concentration of impurities at which an antiferromagnet—spin-glass phase transition occurs has been calculated. Good agreement with the experimental value is found. A mechanism that explains the phenomenon, of phase separation in La2CuO4+ is found. It is shown that the phase separation is due to magnetic effects. Mobile nests formed with excess oxygen atoms exhibit a clear tendency to clustering forming regions with high oxygen concentration. The clustering is energetically advantageous, since it leads to a decrease of the frustration energy.V. A. Steklov Mathematics Institute, Russian Academy of Sciences. Translated from Teoreticheskaya i Matematicheskaya Fizika, Vol. 92, No. 2, pp. 344–352, August, 1992. 相似文献
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M. V. Pavlov A. M. Balashov A. Yu. Ermilov 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2010,84(10):1759-1766
The frontier molecular orbitals of [C
n
]
q
hydrocarbons, fragments of (n, 0) nanotubes, were considered. Asymptotic estimates for two different sets of frontier molecular orbitals were obtained
in the Hückel approximation. The problem was shown to be equivalent to the search for model polyene levels with alternating
resonance parameters (β and β′ = γβ). The γ parameter was determined by the symmetry type of molecular orbitals and took on
values from 0 to 2. The problem was reduced to an analysis of a regular linear polyene with a modified terminal atom by taking
alternant symmetry into account. The states of the system were classified according to quasi-momentum Θ values, which could
be complex. Solutions with a complex Θ value were localized at tube ends and could be interpreted as Tamm states. The criterion
of the appearance of Tamm solutions for the problem under consideration was formulated, γ < 1 − 1/(q + 2). The conclusion was drawn that these states for an arbitrary [C
n
]
q
fragment lied close to the Fermi level, and their energies were described by the asymptotic equation α ± βρ(q + 1). Delocalized levels were always situated farther from the Fermi level than Tamm states. 相似文献
9.
Ermilov F. V. Shibalovich V. G. Nikolaev A. F. 《Russian Journal of Applied Chemistry》2001,74(9):1577-1580
The kinetic features of initiation of N,N,N-trimethylammonioethyl methacrylate methyl sulfate polymerization in the presence of manganese(III) bis(acetylacetonate) nitrate and p-nitrosoaniline were studied by the inhibited polymerization method. The kinetic parameters of initiation were calculated, and participation of the monomer in the initiation stage was established. 相似文献
10.
The relation of the coil-globule transition in macromolecules consisting of amphiphilic and hydrophilic monomer units to the
radius of action of the interaction potential is investigated by the method of computer-assisted experiments. The internal
structure of globules formed by such macromolecules is significantly dependent on the radius of action of the potential. In
the case of the long-range potential, the globule is characterized by the blob structure, while in the case of the short-range
potential, a quasi-helical structure forms. In this structure, the skeleton of a macromolecule forms a helical turn, and the
direction of twisting may vary from one turn to another. The coil-globule transition in such macromolecules proceeds through
formation of the necklace conformation from quasi-helical micelle beads. For sufficiently long macromolecules, the dimensions
of such globules are linearly dependent on the degree of polymerization. 相似文献