Layer-dependent magnetization at the surface of a band-ferromagnet

The temperature-dependence of the magnetization near the surface of a band-ferromagnet is measured with monolayer resolution. The simultaneous application of novel highly surface-sensitive techniques enables one to deduce the layer-dependent magnetization curves at a Fe(100) surface. Analysis of data is based on a simple mean-field approach. Implications for modern theories of itinerant-electron ferromagnetism are discussed.Comment: 4 pages, 1 figure, Phys. Rev. B, rapid (in press

Dynamical mean-field study of the Mott transition in thin films

The correlation-driven transition from a paramagnetic metal to a paramagnetic Mott-Hubbard insulator is studied within the half-filled Hubbard model for a thin-film geometry. We consider simple-cubic films with different low-index surfaces and film thickness d ranging from d=1 (two-dimensional) up to d=8. Using the dynamical mean-field theory, the lattice (film) problem is self-consistently mapped onto a set of d single-impurity Anderson models which are indirectly coupled via the respective baths of conduction electrons. The impurity models are solved at zero temperature using the exact-diagonalization algorithm. We investigate the layer and thickness dependence of the electronic structure in the low-energy regime. Effects due to the finite film thickness are found to be the more pronounced the lower is the film-surface coordination number. For the comparatively open sc(111) geometry we find a strong layer dependence of the quasi-particle weight while it is much less pronounced for the sc(110) and the sc(100) film geometries. For a given geometry and thickness d there is a unique critical interaction strength Uc2(d) at which all effective masses diverge and there is a unique strength Uc1(d) where the insulating solution disappears. Uc2(d) and Uc1(d) gradually increase with increasing thickness eventually approaching their bulk values. A simple analytical argument explains the complete geometry and thickness dependence of Uc2. Uc1 is found to scale linearly with Uc2.Comment: LaTeX, 17 pages, 15 eps figures included, Eur. Phys. J. B (in press

``Linearized'' Dynamical Mean-Field Theory for the Mott-Hubbard transition

The Mott-Hubbard metal-insulator transition is studied within a simplified version of the Dynamical Mean-Field Theory (DMFT) in which the coupling between the impurity level and the conduction band is approximated by a single pole at the Fermi energy. In this approach, the DMFT equations are linearized, and the value for the critical Coulomb repulsion U_{\rm c} can be calculated analytically. For the symmetric single-band Hubbard model at zero temperature, the critical value is found to be given by 6 times the square root of the second moment of the free (U=0) density of states. This result is in good agreement with the numerical value obtained from the Projective Selfconsistent Method and recent Numerical Renormalization Group calculations for the Bethe and the hypercubic lattice in infinite dimensions. The generalization to more complicated lattices is discussed. The ``linearized DMFT'' yields plausible results for the complete geometry dependence of the critical interaction.Comment: 8 page

Weak-coupling approach to the semi-infinite Hubbard model: Non-locality of the self-energy

The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the electronic self-energy and the quasi-particle density of states (QDOS) in the bulk as well as in the vicinity of the surface. Within a real-space representation we fully account for the non-locality of the self-energy and examine the quality of the local approximation. Numerical results are presented and discussed for the three different low-index surfaces of the simple-cubic lattice. Compared with the bulk significant differences can be found for the top-layer local self-energy, the imaginary part of which is energetically narrowed and has a reduced total weight. The non-local parts of the self-energy Sigma(ij)(E) decrease with increasing distance between the sites i and j. At the surface and for the three-dimensional bulk their decrease is faster than for a two-dimensional lattice. For all surfaces considered the effects of the non-local parts of the self-energy on the QDOS are found to be qualitatively the same as for the bulk: The weight of the quasi-particle resonance at the Fermi energy is lowered while the high-energy charge-excitation peaks become more pronounced. The main structures in the layer-dependent spectra are already recovered within the local approximation; taking into account the nearest-neighbor non-local parts turns out to be an excellent approximation. Due to the reduced coordination number for sites at the very surface, the top-layer QDOS is narrowed. Contrary to the the free (U=0) system, quasi-particle damping results in a comparatively weak layer dependence of the QDOS generally.Comment: LaTeX, 14 pages, 12 ps figures included, Z. Phys. B (in press

Correlation and surface effects in Vanadium Oxides

Recent photoemission experiments have shown strong surface modifications in the spectra from vanadium oxides as (V,Cr)_2O_3 or (Sr,Ca)VO_3. The effective mass is enhanced at the surface and the coherent part of the surface spectrum is narrowed as compared to the bulk. The quasiparticle weight is more sensitive at the surface than in the bulk against bandwidth variations. We investigate these effects theoretically considering the single-band Hubbard model for a film geometry. A simplified dynamical mean-field scheme is used to calculate the main features of the interacting layer-dependent spectral function. It turns out that the experimentally confirmed effects are inherent properties of a system of strongly correlated electrons. The reduction of the weight and the variance of the coherent part of the surface spectrum can be traced back to the reduced surface coordination number. Surface correlation effects can be strongly amplified by changes of the hopping integrals at the surface.Comment: to appear in PRB; 8 pages, 6 figure

Effects of Core-Hole Screening on Spin-Polarised Auger Spectra from Ferromagnetic Nickel

We calculate the spin- and temperature-dependent local density of states for ferromagnetic Ni in the presence of a core hole at a distinguished site in the lattice. Correlations among the valence electrons and between valence and core electrons are described within a multi-band Hubbard model which is treated by means of second-order perturbation theory around the Hartree-Fock solution. The core-hole potential causes strong screening effects in the Ni valence band. The local magnetic moment is found to be decreased by a factor 5-6. The consequences for the spin polarisation of CVV Auger electrons are discussed.Comment: LaTeX, 4 pages, 1 eps figure included, Acta Physica Polonica A (in press), Physics of Magnetism '99 (Poznan, Poland

Variational cluster approach to correlated electron systems in low dimensions

A self-energy-functional approach is applied to construct cluster approximations for correlated lattice models. It turns out that the cluster-perturbation theory (Senechal et al, PRL 84, 522 (2000)) and the cellular dynamical mean-field theory (Kotliar et al, PRL 87, 186401 (2001)) are limiting cases of a more general cluster method. Results for the one-dimensional Hubbard model are discussed with regard to boundary conditions, bath degrees of freedom and cluster size.Comment: 4 pages, final version with minor change

Phase separation and competition of superconductivity and magnetism in the two-dimensional Hubbard model: From strong to weak coupling

Cooperation and competition between the antiferromagnetic, d-wave superconducting and Mott-insulating states are explored for the two-dimensional Hubbard model including nearest and next-nearest-neighbor hoppings at zero temperature. Using the variational cluster approach with clusters of different shapes and sizes up to 10 sites, it is found that the doping-driven transition from a phase with microscopic coexistence of antiferromagnetism and superconductivity to a purely superconducting phase is discontinuous for strong interaction and accompanied by phase separation. At half-filling the system is in an antiferromagnetic Mott-insulating state with vanishing charge compressibility. Upon decreasing the interaction strength U below a certain critical value of roughly U=4 (in units of the nearest-neighbor hopping), however, the filling-dependent magnetic transition changes its character and becomes continuous. Phase separation or, more carefully, the tendency towards the formation of inhomogeneous states disappears. This critical value is in contrast to previous studies, where a much larger value was obtained. Moreover, we find that the system at half-filling undergoes the Mott transition from an insulator to a state with a finite charge compressibility at essentially the same value. The weakly correlated state at half-filling exhibits superconductivity microscopically admixed to the antiferromagnetic order. This scenario suggests a close relation between phase separation and the Mott-insulator physics.Comment: 7 pages, 8 figures, revised version to be published in Phys. Rev.

Optimization of alloy-analogy-based approaches to the infinite-dimensional Hubbard model

An analytical expression for the self-energy of the infinite-dimensional Hubbard model is proposed that interpolates between different exactly solvable limits. We profit by the combination of two recent approaches that are based on the alloy-analogy (Hubbard-III) solution: The modified alloy-analogy (MAA) which focuses on the strong-coupling regime, and the Edwards-Hertz approach (EHA) which correctly recovers the weak-coupling regime. Investigating the high-energy expansion of the EHA self-energy, it turns out that the EHA reproduces the first three exactly known moments of the spectral density only. This may be insufficient for the investigation of spontaneous magnetism. The analysis of the high-energy behavior of the CPA self-consistency equation allows for a new interpretation of the MAA: The MAA is the only (two-component) alloy-analogy that correctly takes into account the first four moments of the spectral density. For small U, however, the MAA does not reproduce Fermi-liquid properties. The defects of the MAA as well as of the EHA are avoided in the new approach. We discuss the prospects of the theory and present numerical results in comparison with essentially exact quantum Monte Carlo data. The correct high-energy behavior of the self-energy is proved to be a decisive ingredient for a reliable description of spontaneous magnetism.Comment: LaTeX, 18 pages, 12 eps figures include