Orbital magnetism in the half-metallic Heusler alloys

Using the fully-relativistic screened Korringa-Kohn-Rostoker method I study the orbital magnetism in the half-metallic Heusler alloys. Orbital moments are almost completely quenched and they are negligible with respect to the spin moments. The change in the atomic-resolved orbital moments can be easily explained in terms of the spin-orbit strength and hybridization effects. Finally I discuss the orbital and spin moments derived from X-ray magnetic circular dichroism experiments

Interface properties of the NiMnSb/InP and NiMnSb/GaAs contacts

We study the electronic and magnetic properties of the interfaces between the half-metallic Heusler alloy NiMnSb and the binary semiconductors InP and GaAs using two different state-of-the-art full-potential \textit{ab-initio} electronic structure methods. Although in the case of most NiMnSb/InP(001) contacts the half-metallicity is lost, it is possible to keep a high degree of spin-polarization when the interface is made up by Ni and P layers. In the case of the GaAs semiconductor the larger hybridization between the Ni-$d$ and As-$p$ orbitals with respect to the hybridization between the Ni-$d$ and P-$p$ orbitals destroys this polarization. The (111) interfaces present strong interface states but also in this case there are few interfaces presenting a high spin-polarization at the Fermi level which can reach values up to 74%.Comment: 9 pages, 9 figure

A simple, efficient, and general treatment of the singularities in Hartree-Fock and exact-exchange Kohn-Sham methods for solids

We present a general scheme for treating the integrable singular terms within exact exchange (EXX) Kohn-Sham or Hartree-Fock (HF) methods for periodic solids. We show that the singularity corrections for treating these divergencies depend only on the total number and the positions of k-points and on the lattice vectors, in particular the unit cell volume, but not on the particular positions of atoms within the unit cell. The method proposed here to treat the singularities constitutes a stable, simple to implement, and general scheme that can be applied to systems with arbitrary lattice parameters within either the EXX Kohn-Sham or the HF formalism. We apply the singularity correction to a typical symmetric structure, diamond, and to a more general structure, trans-polyacetylene. We consider the effect of the singularity corrections on volume optimisations and k-point convergence. While the singularity corrections clearly depends on the total number of k-points, it exhibits a remarkably small dependence upon the choice of the specific arrangement of the k-points.Comment: 24 pages, 5 Figures, re-submitted to Phys. Rev. B after revision

Interpolative Approach for Solving the Anderson Impurity Model

A rational representation for the self--energy is explored to interpolate the solution of the Anderson impurity model in general orbitally degenerate case. Several constrains such as the Friedel's sum rule, positions of the Hubbard bands as well as the value of quasiparticle residue are used to establish the equations for the coefficients of the interpolation. We employ two fast techniques, the slave--boson mean--field and the Hubbard I approximations to determine the functional dependence of the coefficients on doping, degeneracy and the strength of the interaction. The obtained spectral functions and self--energies are in good agreement with the results of numerically exact quantum Monte Carlo method.Comment: 15 pages, 9 figure

Exchange and correlation near the nucleus in density functional theory

The near nucleus behavior of the exchange-correlation potential $v_{xc}({\bf r})$ in Hohenberg-Kohn-Sham density functional theory is investigated. It is shown that near the nucleus the linear term of $O(r)$ of the spherically averaged exchange-correlation potential ${\bar v}_{xc}(r)$ is nonzero, and that it arises purely from the difference between the kinetic energy density at the nucleus of the interacting system and the noninteracting Kohn-Sham system. An analytical expression for the linear term is derived. Similar results for the exchange $v_{x}({\bf r})$ and correlation $v_{c}({\bf r})$ potentials are also obtained separately. It is further pointed out that the linear term in $v_{xc}({\bf r})$ arising mainly from $v_{c}({\bf r})$ is rather small, and $v_{xc}({\bf r})$ therefore has a nearly quadratic structure near the nucleus. Implications of the results for the construction of the Kohn-Sham system are discussed with examples.Comment: 10 page

Calculations of giant magnetoresistance in Fe/Cr trilayers using layer potentials determined from {\it ab-initio} methods

The ab initio full-potential linearized augmented plane-wave method explicitly designed for the slab geometry was employed to elucidate the physical origin of the layer potentials for the trilayers nFe/3Cr/nFe(001), where n is the number of Fe monolayers. The thickness of the transition-metal ferromagnet has been ranged from $n=1$ up to n=8 while the spacer thickness was fixed to 3 monolayers. The calculated potentials were inserted in the Fuchs-Sondheimer formalism in order to calculate the giant magnetoresistance (GMR) ratio. The predicted GMR ratio was compared with the experiment and the oscillatory behavior of the GMR as a function of the ferromagnetic layer thickness was discussed in the context of the layer potentials. The reported results confirm that the interface monolayers play a dominant role in the intrinsic GMR.Comment: 17 pages, 7 figures, 3 tables. accepted in J. Phys.: Cond. Matte

Effect of magnetic state on the γ−α\gamma -\alpha transition in iron: First-principle calculations of the Bain transformation path

Energetics of the fcc ($\gamma$) - bcc ($\alpha$) lattice transformation by the Bain tetragonal deformation is calculated for both magnetically ordered and paramagnetic (disordered local moment) states of iron. The first-principle computational results manifest a relevance of the magnetic order in a scenario of the $\gamma$ - $\alpha$ transition and reveal a special role of the Curie temperature of $\alpha$-Fe, $T_C$, where a character of the transformation is changed. At a cooling down to the temperatures $T < T_C$ one can expect that the transformation is developed as a lattice instability whereas for $T > T_C$ it follows a standard mechanism of creation and growth of an embryo of the new phase. It explains a closeness of $T_C$ to the temperature of start of the martensitic transformation, $M_s$.Comment: 4 pages, 3 figures, submitted in Phys. Rev. Letter

Anisotropy of Resonant Inelastic X-Ray Scattering at the K Edge of Si:Theoretical Analysis

We investigate theoretically the resonant inelastic x-ray scattering (RIXS) at the $K$ edge of Si on the basis of an ab initio calculation. We calculate the RIXS spectra with systematically varying transfered-momenta, incident-photon energy and incident-photon polarization. We confirm the anisotropy of the experimental spectra by Y. Ma {\it et al}. (Phys. Rev. Lett. 74, 478 (1995)), providing a quantitative explanation of the spectra.Comment: 18 pages, 11 figure

Electronic Structure and Magnetic Exchange Coupling in Ferromagnetic Full Heusler Alloys

Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb), Ni$_2$MnSn, Cu$_2$MnSn and Pd$_2$MnSn, and the connection between the electronic spectra and the magnetic interactions have been studied. Different mechanisms contributing to the exchange coupling are revealed. The band dependence of the exchange parameters, their dependence on volume and valence electron concentration have been thoroughly analyzed within the Green function technique.Comment: 9 figures, 6 table

Electronic structure and optical properties of ZnX (X=O, S, Se, Te)

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of the optical spectra have been performed for the energy range 0-20 eV, with and without including spin-orbit coupling. Reflectivity, absorption and extinction coefficients, and refractive index have been computed from the imaginary part of the dielectric function using the Kramers--Kronig transformations. A rigid shift of the calculated optical spectra is found to provide a good first approximation to reproduce experimental observations for almost all the zinc monochalcogenide phases considered. By inspection of the calculated and experimentally determined band-gap values for the zinc monochalcogenide series, the band gap of ZnO with zinc-blende structure has been estimated.Comment: 17 pages, 10 figure