C and S induces changes in the electronic and geometric structure of Pd(533) and Pd(320)

We have performed ab initio electronic structure calculations of C and S adsorption on two vicinal surfaces of Pd with different terrace geometry and width. We find both adsorbates to induce a significant perturbation of the surface electronic and geometric structure of Pd(533) and Pd(320). In particular C adsorbed at the bridge site at the edge of a Pd chain in Pd(320) is found to penetrate the surface to form a sub-surface structure. The adsorption energies show almost linear dependence on the number of adsorbate-metal bonds, and lie in the ranges of 5.31eV to 8.58eV for C and 2.89eV to 5.40eV for S. A strong hybridization between adsorbate and surface electronic states causes a large splitting of the bands leading to a drastic decrease in the local densities of electronic states at the Fermi-level for Pd surface atoms neighboring the adsorbate which may poison catalytic activity of the surface. Comparison of the results for Pd(533) with those obtained earlier for Pd(211) suggests the local character of the impact of the adsorbate on the geometric and electronic structures of Pd surfaces.Comment: 14 pages 9 figs, Accepted J. Phys: Conden

Intrinsic hole localization mechanism in magnetic semiconductors

The interplay between clustering and exchange coupling in magnetic semiconductors for the prototype (Ga_{1-x},Mn_x)As with manganese concentrations x of 1/16 and 1/32 in the interesting experimental range is investigated. For x ~ 6 %, when all possible arrangements of two atoms within a large supercell are considered, the clustering of Mn atoms at nearest-neighbour Ga sites is energetically preferred. As shown by spin density analysis, this minimum energy configuration localizes further one hole and reduces the effective charge carrier concentration. Also the exchange coupling constant increases to a value corresponding to lower Mn concentrations with decreasing inter Mn distance.Comment: Accepted for publication in Journal of Physics: Condensed Matte

The loss of anisotropy in MgB2 with Sc substitution and its relationship with the critical temperature

The electrical conductivity anisotropy of the sigma-bands is calculated for the (Mg,Sc)B2 system using a virtual crystal model. Our results reveal that anisotropy drops with relatively little scandium content (< 30%); this behaviour coincides with the lowering of Tc and the reduction of the Kohn anomaly. This anisotropy loss is also found in the Al and C doped systems. In this work it is argued that the anisotropy, or 2D character, of the sigma-bands is an important parameter for the understanding of the high Tc found in MgB2

The effect of Coulomb interaction at ferromagnetic-paramagnetic metallic perovskite junctions

We study the effect of Coulomb interactions in transition metal oxides junctions. In this paper we analyze charge transfer at the interface of a three layer ferromagnetic-paramagnetic-ferromagnetic metallic oxide system. We choose a charge model considering a few atomic planes within each layer and obtain results for the magnetic coupling between the ferromagnetic layers. For large number of planes in the paramagnetic spacer we find that the coupling oscillates with the same period as in RKKY but the amplitude is sensitive to the Coulomb energy. At small spacer thickness however, large differences may appear as function of : the number of electrons per atom in the ferromagnetics and paramagnetics materials, the dielectric constant at each component, and the charge defects at the interface plane emphasizing the effects of charge transfer.Comment: tex file and 7 figure

Electronic structure of the ferromagnetic superconductor UCoGe from first principles

The superconductor UCoGe is analyzed with electronic structure calculations using Linearized Augmented Plane Wave method based on Density Functional Theory. Ferromagnetic and antiferromagnetic calculations with and without correlations (via LDA+U) were done. In this compound the Fermi level is situated in a region where the main contribution to DOS comes from the U-5f orbital. The magnetic moment is mainly due to the Co-3d orbital with a small contribution from the U-5f orbital. The possibility of fully non-collinear magnetism in this compound seems to be ruled out. These results are compared with the isostructural compound URhGe, in this case the magnetism comes mostly from the U-5f orbital

Cancellation of probe effects in measurements of spin polarized momentum density by electron positron annihilation

Measurements of the two dimensional angular correlation of the electron-positron annihilation radiation have been done in the past to detect the momentum spin density and the Fermi surface. We point out that the momentum spin density and the Fermi Surface of ferromagnetic metals can be revealed within great detail owing to the large cancellation of the electron-positron matrix elements which in paramagnetic multiatomic systems plague the interpretation of the experiments. We prove our conjecture by calculating the momentum spin density and the Fermi surface of the half metal CrO2, who has received large attention due to its possible applications as spintronics material

Topological insulators in the quaternary chalcogenide compounds and ternary famatinite compounds

We present first-principles calculations to predict several three dimensional (3D) topological insulators in quaternary chalcogenide compounds which are made of I$_2$-II-IV-VI$_4$ compositions and in ternary compositions of I$_3$-V-VI$_4$ famatinite compounds. Among the large members of these two families, we give examples of naturally occurring compounds which are mainly Cu-based chalcogenides. We show that these materials are candidates of 3D topological insulators or can be tuned to obtain topological phase transition by manipulating the atomic number of the other cation and anion elements. A band inversion can occur at a single point $\Gamma$ with considerably large inversion strength, in addition to the opening of a bulk band gap throughout the Brillouin zone. We also demonstrate that both of these families are related to each other by cross-substitutions of cations in the underlying tetragonal structure and that one can suitably tune their topological properties in a desired manner.Comment: 7 pages, 4 figure

Surface Effects on Oxide Heterostructures

We report on surface effects on the electronic properties of interfaces in epitaxial LaAlO$_3$/SrTiO$_3$ heterostructures. Our results are based on first-principles electronic structure calculations for well-relaxed multilayer configurations, terminated by an ultrathin LaAlO$_3$ surface layer. On varying the thickness of this layer, we find that the interface conduction states are subject to almost rigid band shifts due to a modified Fermi energy. Confirming experimental data, the electronic properties of heterointerfaces therefore can be tuned systematically by alterating the surface-interface distance. We expect that this mechanism is very general and applies to most oxide heterostructures.Comment: 10 pages, 3 figures, accepted by Europhys. Let

Emerging nanomagnetism in 4d transition metal nanowires

Monatomic nanowires of the nonmagnetic transition metals Ru, Rh, and Pd have been studied theoretically, using first-principles computational techniques, in order to investigate the possible onset of magnetism in these nanosystems. Our fully relativistic spin-polarized all-electron density functional calculations reveal the onset of Hund's rule magnetism in nanowires of all three metals, with mean-field moments of 1.1, 0.3, and 0.7 bohr magnetons, respectively, at the equilibrium bond length. An analysis of the band structures indicates that the nanocontact superparamagnetic state suggested by our calculations should affect the ballistic conductance between tips made of Ru, Rh or Pd, leading to possible temperature and magnetic field dependent conductance.Comment: 5 figures, 17 pages New content with respect to old arxiv versio

Substituting the main group element in cobalt - iron based Heusler alloys: Co2_2FeAl1−x_{1-x}Six_x

This work reports about electronic structure calculations for the Heusler compound Co$_2$FeAl$_{1-x}$Si$_x$. Particular emphasis was put on the role of the main group element in this compound. The substitution of Al by Si leads to an increase of the number of valence electrons with increasing Si content and may be seen as electron-doping. Self-consistent electronic structure calculations were performed to investigate the consequences of the electron doping for the magnetic properties. The series Co$_2$FeAl$_{1-x}$Si$_x$ is found to exhibit half-metallic ferromagnetism and the magnetic moment follows the Slater-Pauling rule. It is shown that the electron-doping stabilises the gap in the minority states for $x=0.5$.Comment: J. Phys. D (accepted