Ab Initio Calculation of Crystalline Electric Fields and Kondo Temperatures in Ce-Compounds

We have calculated the band-$f$ hybridizations for Ce$_x$La$_{1-x}$M$_3$ compounds ($x=1$ and $x\rightarrow 0$; M=Pb, In, Sn, Pd) within the local density approximation and fed this into a non-crossing approximation for the Anderson impurity model applied to both dilute and concentrated limits. Our calculations produce crystalline electric field splittings and Kondo temperatures with trends in good agreement with experiment and demonstrate the need for detailed electronic structure information on hybridization to describe the diverse behaviors of these Ce compounds.Comment: 13 pages(RevTeX), 3 Postscript figure

Low temperature spin diffusion in the one-dimensional quantum O(3)O(3) nonlinear σ\sigma-model

An effective, low temperature, classical model for spin transport in the one-dimensional, gapped, quantum $O(3)$ non-linear $\sigma$-model is developed. Its correlators are obtained by a mapping to a model solved earlier by Jepsen. We obtain universal functions for the ballistic-to-diffusive crossover and the value of the spin diffusion constant, and these are claimed to be exact at low temperatures. Implications for experiments on one-dimensional insulators with a spin gap are noted.Comment: 4 pages including 3 eps-figures, Revte

Velocity Correlations, Diffusion and Stochasticity in a One-Dimensional System

We consider the motion of a test particle in a one-dimensional system of equal-mass point particles. The test particle plays the role of a microscopic "piston" that separates two hard-point gases with different concentrations and arbitrary initial velocity distributions. In the homogeneous case when the gases on either side of the piston are in the same macroscopic state, we compute and analyze the stationary velocity autocorrelation function C(t). Explicit expressions are obtained for certain typical velocity distributions, serving to elucidate in particular the asymptotic behavior of C(t). It is shown that the occurrence of a non-vanishing probability mass at zero velocity is necessary for the occurrence of a long-time tail in C(t). The conditions under which this is a $t^{-3}$ tail are determined. Turning to the inhomogeneous system with different macroscopic states on either side of the piston, we determine its effective diffusion coefficient from the asymptotic behavior of the variance of its position, as well as the leading behavior of the other moments about the mean. Finally, we present an interpretation of the effective noise arising from the dynamics of the two gases, and thence that of the stochastic process to which the position of any particle in the system reduces in the thermodynamic limit.Comment: 22 files, 2 eps figures. Submitted to PR

Spin dynamics and transport in gapped one-dimensional Heisenberg antiferromagnets at nonzero temperatures

We present the theory of nonzero temperature ($T$) spin dynamics and transport in one-dimensional Heisenberg antiferromagnets with an energy gap $\Delta$. For $T << \Delta$, we develop a semiclassical picture of thermally excited particles. Multiple inelastic collisions between the particles are crucial, and are described by a two-particle S-matrix which has a super-universal form at low momenta. This is established by computations on the O(3) $\sigma$-model, and strong and weak coupling expansions (the latter using a Majorana fermion representation) for the two-leg S=1/2 Heisenberg antiferromagnetic ladder. As an aside, we note that the strong-coupling calculation reveals a S=1, two particle bound state which leads to the presence of a second peak in the T=0 inelastic neutron scattering (INS) cross-section for a range of values of momentum transfer. We obtain exact, or numerically exact, universal expressions for the thermal broadening of the quasi-particle peak in the INS cross-section, for the magnetization transport, and for the field dependence of the NMR relaxation rate $1/T_1$ of the effective semiclassical model: these are expected to be asymptotically exact for the quantum antiferromagnets. The results for $1/T_1$ are compared with the experimental findings of Takigawa et al and the agreement is quite good. In the regime $\Delta < T < (a typical microscopic exchange)$ we argue that a complementary description in terms of semiclassical waves applies, and give some exact results for the thermodynamics and dynamics.Comment: REVTEX, 53 pages and 23 postscript figures; added additional reference and associated clarificatio

Composition Dependence of the Structure and Electronic Properties of Liquid Ga-Se Alloys Studied by Ab Initio Molecular Dynamics Simulation

Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated equilibrium structure of GaSe crystal agrees well with available experimental data. The neutron-weighted liquid structure factors calculated from the simulations are in reasonable agreement with recent neutron diffraction measurements. Simulation results for the partial radial distribution functions show that the liquid structure is closely related to that of the crystals. A close similarity between solid and liquid is also found for the electronic density of states and charge density. The calculated electronic conductivity decreases strongly with increasing Se content, in accord with experimental measurements.Comment: REVTeX, 8 pages and 12 uuencoded PostScript figures, submitted to Phys. Rev. B. corresponding author: [email protected]

Out-of-plane instability and electron-phonon contribution to s- and d-wave pairing in high-temperature superconductors; LDA linear-response calculation for doped CaCuO2 and a generic tight-binding model

The equilibrium structure, energy bands, phonon dispersions, and s- and d-channel electron-phonon interactions (EPIs) are calculated for the infinite-layer superconductor CaCuO2 doped with 0.24 holes per CuO2. The LDA and the linear-response full-potential LMTO method were used. In the equilibrium structure, oxygen is found to buckle slightly out of the plane and, as a result, the characters of the energy bands near EF are found to be similar to those of other optimally doped HTSCs. For the EPI we find lambda(s)=0.4, in accord with previous LDA calculations for YBa2Cu3O7. This supports the common belief that the EPI mechanism alone is insufficient to explain HTSC. Lambda(x^2-y^2) is found to be positive and nearly as large as lambda(s). This is surprising and indicates that the EPI could enhance some other d-wave pairing mechanism. Like in YBa2Cu3O7, the buckling modes contribute significantly to the EPI, although these contributions are proportional to the static buckling and would vanish for flat planes. These numerical results can be understood from a generic tight-binding model originally derived from the LDA bands of YBa2Cu3O7. In the future, the role of anharmonicity of the buckling-modes and the influence of the spin-fluctuations should be investigated.Comment: 19 pages, 9 Postscript figures, Late

Rare earth contributions to the X-ray magnetic circular dichroism at the Co K edge in rare earth-cobalt compounds investigated by multiple-scattering calculations

The X-ray magnetic circular dichroism (XMCD) has been measured at the Co K edge in Co-hcp and R-Co compounds (R=La, Tb, Dy). The structure of the experimental XMCD spectra in the near-edge region has been observed to be highly sensitive to the magnetic environment of the absorbing site. Calculations of the XMCD have been carried out at the Co K edge in Co metal, LaCo$_5$ and TbCo$_5$ within the multiple-scattering framework including the spin-orbit coupling. In the three systems, the XMCD spectra in the near-edge region are well reproduced. The possibility to separate and quantitatively estimate the local effects from those due to the neighboring atoms in the XMCD cross section makes possible a more physical understanding of the spectra. The present results emphasize the major role played by the $d$ states of the Tb ions in the XMCD spectrum at the Co K edge in the TbCo$_5$ compound.Comment: 34 pages, revtex, 10 eps figures included with epsf, after referee revie

Magnetocrystalline Anisotropy Energy of Transition Metal Thin Films: A Non-perturbative Theory

The magnetocrystalline anisotropy energy E(anis) of free-standing monolayers and thin films of Fe and Ni is determined using two different semi-empirical schemes. Within a tight-binding calculation for the 3d bands alone, we analyze in detail the relation between bandstructure and E(anis), treating spin-orbit coupling non-pertubatively. We find important contributions to E(anis) due to the lifting of band degeneracies near the Fermi level by SOC. The important role of degeneracies is supported by the calculation of the electron temperature dependence of the magnetocrystalline anisotropy energy, which decreases with the temperature increasing on a scale of several hundred K. In general, E(anis) scales with the square of the SOC constant. Including 4s bands and s-d hybridization, the combined interpolation scheme yields anisotropy energies that quantitatively agree well with experiments for Fe and Ni monolayers on Cu(001). Finally, the anisotropy energy is calculated for systems of up to 14 layers. Even after including s-bands and for multilayers, the importance of degeneracies persists. Considering a fixed fct-Fe structure, we find a reorientation of the magnetization from perpendicular to in-plane at about 4 layers. For Ni, we find the correct in-plane easy-axis for the monolayer. However, since the anisotropy energy remains nearly constant, we do not find the experimentally observed reorientation.Comment: 15 pages, Revtex, 15 postscript figure