Quasiclassical calculation of spontaneous current in restricted geometries

Calculation of current and order parameter distribution in inhomogeneous superconductors is often based on a self-consistent solution of Eilenberger equations for quasiclassical Green's functions. Compared to the original Gorkov equations, the problem is much simplified due to the fact that the values of Green's functions at a given point are connected to the bulk ones at infinity (boundary values) by ``dragging'' along the classical trajectories of quasiparticles. In finite size systems, where classical trajectories undergo multiple reflections from surfaces and interfaces, the usefulness of the approach is no longer obvious, since there is no simple criterion to determine what boundary value a trajectory corresponds to, and whether it reaches infinity at all. Here, we demonstrate the modification of the approach based on the Schophol-Maki transformation, which provides the basis for stable numerical calculations in 2D. We apply it to two examples: generation of spontaneous currents and magnetic moments in isolated islands of d-wave superconductor with subdominant order-parameters s and d_{xy}, and in a grain boundary junction between two arbitrarily oriented d-wave superconductors. Both examples are relevant to the discussion of time-reversal symmetry breaking in unconventional superconductors, as well as for application in quantum computing.Comment: 6 pages, Submitted for publication in the proceedings of MS+S2002 conference, Japa

Breaking of the overall permutation symmetry in nonlinear optical susceptibilities of one-dimensional periodic dimerized Huckel model

Based on infinite one-dimensional single-electron periodic models of trans-polyacetylene, we show analytically that the overall permutation symmetry of nonlinear optical susceptibilities is, albeit preserved in the molecular systems with only bound states, no longer generally held for the periodic systems. The overall permutation symmetry breakdown provides a fairly natural explanation to the widely observed large deviations of Kleinman symmetry for periodic systems in off-resonant regions. Physical conditions to experimentally test the overall permutation symmetry break are discussed.Comment: 7 pages, 1 figur

Phase transformation mechanism between γ- and θ-alumina

gamma-alumina transforms to theta-alumina and finally to alpha-alumina in the sequence of thermal dehydration of boehmite. We report a detailed theoretical investigation of the gamma- to theta-alumina transformation based on first-principles density-functional calculations. Although the unit cells of cubic gamma-alumina and monoclinic theta-alumina look quite different, we have identified cells for both the polytypes (with the composition Al16O24) that look very similar and can be continuously transformed one to another. The transformation may be described by a set of aluminum atom migrations between different interstitials while the oxygen atoms remain fixed. Total-energy calculations along the paths of the atomic migrations have been used to map out possible transformation pathways. The calculated conversion rate accurately predicts the experimentally measured transformation temperature. The deduced orientation relationships between the gamma- and theta-alumina forms also agree with experimental observations. The formation of several different interfaces observed in domain boundaries of theta-alumina may correspond to different migration paths of the aluminum atoms in neighboring domains during the gamma- to theta-alumina phase transition

Atomic scale mechanism of the transformation of γ-alumina to θ-alumina

gamma-alumina is known to transform to theta-alumina and finally to alpha-alumina upon thermal treatment with a catastrophic loss of porosity and catalytic activity. First-principles calculations were performed to investigate the atomic scale mechanism of the gamma- to theta-alumina transformation. The transformation pathways between the two different forms have been mapped out and identified as a sequence of Al cation migrations. Different possible Al migration paths may be responsible for the experimentally observed formation of domains and twins in theta-alumina. The estimated temperature dependence of the conversion rate is in excellent agreement with the experimental transformation temperature

Second harmonic generation in SiC polytypes

LMTO calculations are presented for the frequency dependent second harmonic generation (SHG) in the polytypes 2H, 4H, 6H, 15R and 3C of SiC. All independent tensor components are calculated. The spectral features and the ratios of the 333 to 311 tensorial components are studied as a function of the degree of hexagonality. The relationship to the linear optical response and the underlying band structure are investigated. SHG is suggested to be a sensitive tool for investigating the near band edge interband excitations.Comment: 12 pages, 10 figure

Transport, optical and electronic properties of the half metal CrO2

The electronic structure of CrO_2 is critically discussed in terms of the relation of existing experimental data and well converged LSDA and GGA calculations of the electronic structure and transport properties of this half metal magnet, with a particular emphasis on optical properties. We find only moderate manifestations of many body effects. Renormalization of the density of states is not large and is in the typical for transition metals range. We find substantial deviations from Drude behavior in the far-infrared optical conductivity. These appear because of the unusually low energy of interband optical transitions. The calculated mass renormalization is found to be rather sensitive to the exchange-correlation functional used and varies from 10% (LSDA) to 90% (GGA), using the latest specific heat data. We also find that dressing of the electrons by spin fluctuations, because of their high energy, renormalizes the interband optical transition at as high as 4 eV by about 20%. Although we find no clear indications of strong correlations of the Hubbard type, strong electron-magnon scattering related to the half metallic band structure is present and this leads to a nontrivial temperature dependence of the resistivity and some renormalization of the electron spectra.Comment: 9 Revtex 2 column pages, including 8 postscript figures. Two more figures are included in the submission that are not embedded in the paper, representing DOS and bandstructure of the paramagnetic CrO

Electronic Raman scattering in YBCO and other superconducting cuprates

Superconductivity induced structures in the electronic Raman spectra of high-Tc superconductors are computed using the results of ab initio LDA-LMTO three-dimensional band structure calculations via numerical integrations of the mass fluctuations, either in the whole 3D Brillouin zone or limiting the integrations to the Fermi surface. The results of both calculations are rather similar, the Brillouin zone integration yielding additional weak structures related to the extended van Hove singularities. Similar calculations have been performed for the normal state of these high-Tc cuprates. Polarization configurations have been investigated and the results have been compared to experimental spectra. The assumption of a simple d_(x^2-y^2)-like gap function allows us to explain a number of experimental features but is hard to reconcile with the relative positions of the A1g and B1g peaks.Comment: 14 pages, LaTeX (RevTeX), 5 PostScript figures, uses multicol.sty, submitted to PR