Magnetic Properties of FeBO3 in the Low-Spin State

JETP Letters - Changes in the magnetic properties of FeBO3 single crystals in the course of spin crossover occurring with increasing pressure up to 63 GPa are studied both experimentally and...     

Multielectron approach to the electronic structure and mechanisms of superconductivity in high-Tc cuprates

A review of recent results for the doping dependence of the Fermi surface and mechanism of pairing in LaSrCuO obtained within the LDA+GTB multielectron approach is given. Both magnetic and phonon contributions to the d_x²-y²-gap are considered.     

The band structure of <Emphasis Type="Italic">n</Emphasis>-type cuprate superconductors with the <Emphasis Type="Italic">T</Emphasis>′(<Emphasis Type="Italic">T</Emphasis>) structure taking into account strong electron correlation

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.     

Temperature and concentration dependences of the electronic etructure of copper oxides in the generalized tight binding method

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 antiferro-magnetic 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.     

Electronic structure of p-type La1 ? xM x2+ MnO3 manganites in the ferromagnetic and paramagnetic phases in the LDA + GTB approach

The band structure, spectral intensity, and position of the Fermi level in doped p-type La_{1 − x} M _x/2+MnO₃ manganites (M = Sr, Ca, Ba) is analyzed using the LDA + GBT method for calculating the electronic structure of systems with strong electron correlations, taking into account antiferro-orbital ordering and using the Kugel-Khomskii ideas and real spin S = 2. The results of the ferromagnetic phase reproduce the state of a spin half-metal with 100% spin polarization at T = 0, when the spectrum is of the metal type for a quasiparticle with one spin projection and of the dielectric type for the other. It is found that the valence band becomes approximately three times narrower upon a transition to the paramagnetic phase. For the paramagnetic phase, metal properties are observed because the Fermi level is located in the valence band for any nonzero x. The dielectrization effect at the Curie temperature is possible and must be accompanied by filling of d _x orbitals upon doping. The effect itself is associated with strong electron correlations, and a complex structure of the top of the valence band is due to the Jahn-Teller effect in cubic materials.     

Weak Antiferromagnet Iron Borate FeBO3. Classical Object for Magnetism and the State of the Art

Journal of Experimental and Theoretical Physics - The simple lattice and magnetic structure, the high Néel temperature, the narrow antiferromagnetic resonance line of FeBO3, and the narrow...     

Low-energy electron spectrum in copper oxides in the multiband p-d model

An exact diagonalization of the Hamiltonian in the p-d model of a CuO₆ cluster was used to obtain dependences on the model parameters of the lowest-energy two-hole terms: the energy difference between the 2p orbitals of planar and apical oxygen Δ(apex)=ε(2p)−ε[2p(apex)], the crystal field parameter , and the ratio of the distances between the copper atom and the apical and planar oxygen atoms d(apex)/d(pl). In the limit of large d(apex)/d(pl) and Δ_d, our model is equivalent to the three-band p-d model and, in this case, large singlet-triplet splitting Δε⩾1 eV is also observed. As the parameters decrease, a singlet-triplet crossover is observed. Two mechanisms are identified for stabilization of the triplet term ³ B _1g (0) as the ground state. It is shown that for realistic values of the parameters, reduction of the p-d model to the three-band model is limited by the low energies of the current excitations because of the presence of the lower excited ³ B _1g and ¹ A _1g cluster states. Intercluster hopping causes strong mixing of singlet and triplet states far from the G point. The results of the calculations are compared with data obtained by angle-resolved photoelectron emission in Sr₂CuO₂Cl₂. Fiz. Tverd. Tela (St. Petersburg) 40, 184–190 (February 1998)     

Characteristic features of the extrinsic electric resistance in ferromagnets with low carrier density

Switching from simple semiconductors to more complicated chemical compositions, we encounter mainly nonstoichiometric or undoped compounds. Combined with other characteristic features of d(f) compounds, this can lead, together with the ordinary scattering by spin disorder in magnetic semiconductors, to an unusual impurity contribution to the total scattering of carriers even in intrinsic semiconductors. A unique scheme for calculating the energy structure of the conduction-band bottom of a ferromagnetic semiconductor and the temperature and field dependences of the impurity contribution to the resistivity is proposed on the basis of a model Hamiltonian. The computed magnetoresistance ratio is negative and has a maximum near T _c . A qualitative comparison is made between the results and the experimental temperature dependences of the Hall mobility and magnetoresistance ratio in the ternary semiconductor n-HgCr₂Se₄, which is nonstoichiometric with respect to the chalcogen. To identify previously unobserved temperature oscillations of the resistance, a careful analysis is made of the low-temperature part of the resistance using the relations obtained. Fiz. Tverd. Tela (St. Petersburg) 41, 68–76 (January 1999)     

Critical phenomena in ethylbenzene oxidation in acetic acid solution at high cobalt(<Emphasis Type="SmallCaps">II</Emphasis>) concentrations

Critical phenomena in ethylbenzene oxidation in an acetic acid solution at high cobalt(III) concentrations (from 0.01 to 0.2 mol L⁻¹) were studied at 60–90 °C by the gasometric (O₂ absorption), spectrophotometric (Co^III accumulation), and chemiluminescence (relative concentration of radical RO₂ ^·) methods. These phenomena are as follows: (1) increase in the oxidation rate above the theoretical limiting rate of radical autooxidation (k ₃ ²[RH]²/2k ₆); (2) achievement of a maximum and a sharp decrease in the oxidation rate and concentration of radical RO₂ ^· with the further increase in the Co^II concentration (existence of critical concentrations). The oxidation rate increases due to the reaction RO₂ ^· + Co^II + H⁺ → → ROOH + Co^III, while the inhibition effect is caused by the decay of RO₂ ^· radical involving two cobalt(II) atoms: RO₂ ^· + 2 Co^II → R′CO + Co^III + Co^II (k(70 °C) ≈ 300 L² mol⁻² s⁻¹). The detailed scheme (through the formation of the complex RO₂ ^·Co^II) describing the conjugation of these reactions was proposed. __________ Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1823–1827, August, 2005.     

Quantum oscillations of resistance and magnetization in the degenerate semiconductor n-HgCr2Se4

In the magnetic field range ΔH=8–60 kOe we observed and studied the anomalous oscillations in the magnetic field dependence of the resistance and magnetization of single crystals of n-HgCr₂Se₄. The absence of periodicity in 1/H in the ΔH=8–20 kOe range can be explained by the non-Fermi-liquid behavior of the electron subsystem and agrees with the theory of the de Haas-van Alphen in systems with intermediate valence. In stronger fields, ΔH=20–60 kOe, the amplitude of the fundamental harmonic decreases, with the number and amplitude of the higher-order harmonics increasing. As a result, noise is superimposed on the signal as magnetic field strength grows. The temperature dependence of the magnetization is the sum of the monotonic spin-wave contribution and the oscillating part. Zh. éksp. Teor. Fiz. 113, 1877–1882 (May 1998)