Reply to comment on "Simple one-dimensional model of heat conduction which obeys Fourier's law"

In this reply we answer the comment by A. Dhar (cond-mat/0203077) on our Letter "Simple one dimensional model of heat conduction which obeys Fourier's law" (Phys. Rev. Lett. 86, 5486 (2001), cond-mat/0104453)Comment: 1 pag., 1 fi

A simple one-dimensional model of heat conduction which obeys Fourier's law

We present the computer simulation results of a chain of hard point particles with alternating masses interacting on its extremes with two thermal baths at different temperatures. We found that the system obeys Fourier's law at the thermodynamic limit. This result is against the actual belief that one dimensional systems with momentum conservative dynamics and nonzero pressure have infinite thermal conductivity. It seems that thermal resistivity occurs in our system due to a cooperative behavior in which light particles tend to absorb much more energy than the heavier ones.Comment: 5 pages, 4 figures, to be published in PR

Geometric, electronic, and magnetic structure of Co2_2FeSi: Curie temperature and magnetic moment measurements and calculations

In this work a simple concept was used for a systematic search for new materials with high spin polarization. It is based on two semi-empirical models. Firstly, the Slater-Pauling rule was used for estimation of the magnetic moment. This model is well supported by electronic structure calculations. The second model was found particularly for Co$_2$ based Heusler compounds when comparing their magnetic properties. It turned out that these compounds exhibit seemingly a linear dependence of the Curie temperature as function of the magnetic moment. Stimulated by these models, Co$_2$FeSi was revisited. The compound was investigated in detail concerning its geometrical and magnetic structure by means of X-ray diffraction, X-ray absorption and M\"o\ss bauer spectroscopies as well as high and low temperature magnetometry. The measurements revealed that it is, currently, the material with the highest magnetic moment ($6\mu_B$) and Curie-temperature (1100K) in the classes of Heusler compounds as well as half-metallic ferromagnets. The experimental findings are supported by detailed electronic structure calculations

Self-Trapped Exciton Defects in a Charge Density Wave: Electronic Excitations of BaBiO3

In the previous paper, it was shown that holes doped into BaBiO3 self-trap as small polarons and bipolarons. These point defects are energetically favorable partly because they undo locally the strain in the charge-density-wave (Peierls insulator) ground state. In this paper the neutral excitations of the same model are discussed. The lowest electronic excitation is predicted to be a self-trapped exciton, consisting of an electron and a hole located on adjacent Bi atoms. This excitation has been seen experimentally (but not identified as such) via the Urbach tail in optical absorption, and the multi-phonon spectrum of the ``breathing mode'' seen in Raman scattering. These two phenomena occur because of the Franck-Condon effect associated with oxygen displacement in the excited state.Comment: 5 pages with 7 embedded figures. See also cond-mat/0108089 on polarons and bipolarons in BaBiO3 contains background informatio

Two-gap superconductivity in MgB2_{2}: clean or dirty?

A large number of experimental facts and theoretical arguments favor a two-gap model for superconductivity in MgB$_{2}$. However, this model predicts strong suppression of the critical temperature by interband impurity scattering and, presumably, a strong correlation between the critical temperature and the residual resistivity. No such correlation has been observed. We argue that this fact can be understood if the band disparity of the electronic structure is taken into account, not only in the superconducting state, but also in normal transport

Searching for hexagonal analogues of the half-metallic half-Heusler XYZ compounds

The XYZ half-Heusler crystal structure can conveniently be described as a tetrahedral zinc blende YZ structure which is stuffed by a slightly ionic X species. This description is well suited to understand the electronic structure of semiconducting 8-electron compounds such as LiAlSi (formulated Li$^+$[AlSi]$^-$) or semiconducting 18-electron compounds such as TiCoSb (formulated Ti$^{4+}$[CoSb]$^{4-}$). The basis for this is that [AlSi]$^-$ (with the same electron count as Si$_2$) and [CoSb]$^{4-}$ (the same electron count as GaSb), are both structurally and electronically, zinc-blende semiconductors. The electronic structure of half-metallic ferromagnets in this structure type can then be described as semiconductors with stuffing magnetic ions which have a local moment: For example, 22 electron MnNiSb can be written Mn$^{3+}$[NiSb]$^{3-}$. The tendency in the 18 electron compound for a semiconducting gap -- believed to arise from strong covalency -- is carried over in MnNiSb to a tendency for a gap in one spin direction. Here we similarly propose the systematic examination of 18-electron hexagonal compounds for semiconducting gaps; these would be the "stuffed wurtzite" analogues of the "stuffed zinc blende" half-Heusler compounds. These semiconductors could then serve as the basis for possibly new families of half-metallic compounds, attained through appropriate replacement of non-magnetic ions by magnetic ones. These semiconductors and semimetals with tunable charge carrier concentrations could also be interesting in the context of magnetoresistive and thermoelectric materials.Comment: 11 pages, 6 figures, of which 4 are colou

"Chain scenario" for Josephson tunneling with pi-shift in YBa2Cu3O7

We point out that all current Josephson-junction experiments probing directly the symmetry of the superconducting state in YBa2Cu3O7, can be interpreted in terms of the bilayer antiferromagnetic spin fluctuation model, which renders the superconducting state with the order parameters of extended $s$ symmetry, but with the opposite signs in the bonding and antibonding Cu-O plane bands. The essential part of our interpretation includes the Cu-O chain band which would have the order parameter of the same sign as antibonding plane band. We show that in this case net Josephson currents along and perpendicular to the chains have the phase shift equal to pi.Comment: 4 pages, revtex, 1 figure uuencoded (POSTSCRIPT figure replaced - the previous file did not print Greek letters correctly

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

Ground State Theory of delta-Pu

Correlation effects are important for making predictions in the delta phase of Pu. Using a realistic treatment of the intra-atomic Coulomb correlations we address the long-standing problem of computing ground state properties. The equilibrium volume is obtained in good agreement with experiment when taking into account Hubbard U of the order 4 eV. For this U, the calculation predicts a 5f5 atomic-like configuration with L=5, S=5/2, and J=5/2 and shows a nearly complete compensation between spin and orbital magnetic moments.Comment: 4 pages, 1 postscript figure, 1 jpg figure (viewable via Netscape, IE