Reconstruction Mechanism of FCC Transition-Metal (001) Surfaces

The reconstruction mechanism of (001) fcc transition metal surfaces is investigated using a full-potential all-electron electronic structure method within density-functional theory. Total-energy supercell calculations confirm the experimental finding that a close-packed quasi-hexagonal overlayer reconstruction is possible for the late 5$d$-metals Ir, Pt, and Au, while it is disfavoured in the isovalent 4$d$ metals (Rh, Pd, Ag). The reconstructive behaviour is driven by the tensile surface stress of the unreconstructed surfaces; the stress is significantly larger in the 5$d$ metals than in 4$d$ ones, and only in the former case it overcomes the substrate resistance to the required geometric rearrangement. It is shown that the surface stress for these systems is due to $d$ charge depletion from the surface layer, and that the cause of the 4th-to-5th row stress difference is the importance of relativistic effects in the 5$d$ series.Comment: RevTeX 3.0, 12 pages, 1 PostScript figure available upon request] 23 May 199

Effect of interface states on spin-dependent tunneling in Fe/MgO/Fe tunnel junctions

The electronic structure and spin-dependent tunneling in epitaxial Fe/MgO/Fe(001) tunnel junctions are studied using first-principles calculations. For small MgO barrier thickness the minority-spin resonant bands at the two interfaces make a significant contribution to the tunneling conductance for the antiparallel magnetization, whereas these bands are, in practice, mismatched by disorder and/or small applied bias for the parallel magnetization. This explains the experimentally observed decrease in tunneling magnetoresistance (TMR) for thin MgO barriers. We predict that a monolayer of Ag epitaxially deposited at the interface between Fe and MgO suppresses tunneling through the interface band and may thus be used to enhance the TMR for thin barriers.Comment: 4 pages, 3 eps figures (2 in color), revtex

Charge redistribution at Pd surfaces: ab initio grounds for tight-binding interatomic potentials

A simplified tight-binding description of the electronic structure is often necessary for complex studies of surfaces of transition metal compounds. This requires a self-consistent parametrization of the charge redistribution, which is not obvious for late transition series elements (such as Pd, Cu, Au), for which not only d but also s-p electrons have to be taken into account. We show here, with the help of an ab initio FP-LMTO approach, that for these elements the electronic charge is unchanged from bulk to the surface, not only per site but also per orbital. This implies different level shifts for each orbital in order to achieve this orbital neutrality rule. Our results invalidate any neutrality rule which would allow charge redistribution between orbitals to ensure a common rigid shift for all of them. Moreover, in the case of Pd, the power law which governs the variation of band energy with respect to coordination number, is found to differ significantly from the usual tight-binding square root.Comment: 6 pages, 2 figures, Latex; Phys.Rev. B 56 (1997

Spin tunneling through an indirect barrier

Spin-dependent tunneling through an indirect bandgap barrier like the GaAs/AlAs/GaAs heterostructure along [001] direction is studied by the tight-binding method. The tunneling is characterized by the proportionality of the Dresselhaus Hamiltonians at $\Gamma$ and $X$ points in the barrier and by Fano resonances. The present results suggest that large spin polarization can be obtained for energy windows that exceed significantly the spin splitting. We also formulate two conditions that are necessary for the existence of energy windows with large polarization.Comment: 19 pages, 7 figure

Electronic Structure and Lattice Relaxation Related to Fe in Mgo

The electronic structure of Fe impurity in MgO was calculated by the linear muffin-tin orbital--full-potential method within the conventional local-density approximation (LDA) and making use of the LDA+$U$ formalism. The importance of introducing different potentials, depending on the screened Coulomb integral $U$, is emphasized for obtaining a physically reasonable ground state of the Fe$^{2+}$ ion configuration. The symmetry lowering of the ion electrostatic field leads to the observed Jahn--Teller effect; related ligand relaxation confined to tetragonal symmetry has been optimized based on the full-potential total energy results. The electronic structure of the Fe$^{3+}$ ion is also calculated and compared with that of Fe$^{2+}$.Comment: 13 pages + 4 PostScript figures, Revtex 3.0, SISSA-CM-94-00

Ferromagnetic spin-polaron on complex lattices

We present a simpler derivation of the exact solution of a spin-polaron in a ferromagnet and generalize it to complex lattices and/or longer range exchange interactions. As a specific example, we analyze a two-dimensional MnO$_2$-like lattice (as in the ferromagnetic layers in LaMnO$_3$) and discuss the properties of the resulting spin-polaron in various regimes. At strong couplings the solution is reminiscent of the Zhang-Rice singlet, however the electronic wavefunction involved in the singlet is dependent on the momentum of the singlet, and multiple bands may appear.Comment: 12 pages, 7 figure

An analysis of photoemission and inverse photoemission spectra of Si(111) and sulphur-passivated InP(001) surfaces

Photoemission (PES) and inverse-photoemission spectra (IPES) for the sulphur-passivated InP(001) surface are compared with theoretical predictions based on density-functional calculations. As a test case for our methods, we also present a corresponding study of the better known Si(111) surface. The reported spectra for InP(001)-S agree well with the calculated ones if the surface is assumed to consist of a mixture of two phases, namely, the fully S-covered $(2\times2)$-reconstructed structure, which contains four S atoms in the surface unit-cell, and a $(2\times2)$ structure containing two S and two P atoms per unit cell. The latter has recently been identified in total-energy calculations as well as in core-level spectra of S-passivated Si(111)-$(2\times1)$ is in excellent agreement with the calculations. The comparison of the experimental-PES with our calculations provides additional considerations regarding the nature of the sample surface. It is also found that the commonly-used density-of-states approximation to the photo- and inverse- photoemission spectra is not valid for these systems.Comment: Submitted to Phys. Rev. B; 6 postscript formatted pages; 7 figures in gif format; postscript figures available upon reques

Exact results on the Kondo-lattice magnetic polaron

In this work we revise the theory of one electron in a ferromagnetically saturated local moment system interacting via a Kondo-like exchange interaction. The complete eigenstates for the finite lattice are derived. It is then shown, that parts of these states lose their norm in the limit of an infinite lattice. The correct (scattering) eigenstates are calculated in this limit. The time-dependent Schr\"odinger equation is solved for arbitrary initial conditions and the connection to the down-electron Green's function and the scattering states is worked out. A detailed analysis of the down-electron decay dynamics is given.Comment: 13 pages, 9 figures, accepted for publication in PR

Magnetic polarons and magnetoresistance in EuB6

EuB6 is a low carrier density ferromagnet which exhibits large magnetoresistance, positive or negative depending on temperature. The formation of magnetic polarons just above the magnetic critical temperature has been suggested by spin-flip Raman scattering experiments. We find that the fact that EuB6 is a semimetal has to be taken into account to explain its electronic properties, including magnetic polarons and magnetoresistance.Comment: 6 pages, 1 figur

Stable and Metastable Structures of Cobalt on Cu(001): An ab initio Study

We report results of density-functional theory calculations on the structural, magnetic, and electronic properties of (1x1)-structures of Co on Cu(001) for coverages up to two monolayers. In particular we discuss the tendency towards phase separation in Co islands and the possibility of segregation of Cu on top of the Co-film. A sandwich structure consisting of a bilayer Co-film covered by 1ML of Cu is found to be the lowest-energy configuration. We also discuss a bilayer c(2x2)-alloy which may form due to kinetic reasons, or be stabilized at strained surface regions. Furthermore, we study the influence of magnetism on the various structures and, e.g., find that Co adlayers induce a weak spin-density wave in the copper substrate.Comment: 11 pages including 4 figures. Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm