Ab-initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets

Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin polarization and, as a consequence, the efficiency of spintronics devices. Employing the constrained random-phase approximation (cRPA) within the full-potential linearized augmented-plane-wave (FLAPW) method using maximally localized Wannier functions, we calculate the strength of the effective on-site Coulomb interaction (Hubbard $U$ and Hund exchange $J$) between localized electrons in different classes of HM magnets considering: (i) \emph{sp}-electron ferromagnets in rock-salt structure, (ii) zincblende 3\emph{d} binary ferromagnets, as well as (iii) ferromagnetic and ferrimagnetic semi- and full-Heusler compounds.Comment: 11 pages, 3 figures, 4 tables; accepted for publication in Phys Rev

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

Quasi two-dimensional carriers in dilute-magnetic-semiconductor quantum wells under in-plane magnetic field

Due to the competition between spatial and magnetic confinement, the density of states of a quasi two-dimensional system deviates from the ideal step-like form both quantitatively and qualitatively. We study how this affects the spin-subband populations and the spin-polarization as functions of the temperature, $T$, and the in-plane magnetic field, $B$, for narrow to wide dilute-magnetic-semiconductor quantum wells. We focus on the quantum well width, the magnitude of the spin-spin exchange interaction, and the sheet carrier concentration dependence. We look for ranges where the system is completely spin-polarized. Increasing $T$, the carrier spin-splitting, $U_{o\sigma}$, decreases, while increasing $B$, $U_{o\sigma}$ increases. Moreover, due to the density of states modification, all energetically higher subbands become gradually depopulated.Comment: 3 pages, 3 figure

Towards New Half-Metallic Systems: Zinc-Blende Compounds of Transition Elements with N, P, As, Sb, S, Se, and Te

We report systematic first-principles calculations for ordered zinc-blende compounds of the transition metal elements V, Cr, Mn with the sp elements N, P, As, Sb, S, Se, Te, motivated by recent fabrication of zinc-blende CrAs, CrSb, and MnAs. They show ferromagnetic half-metallic behavior for a wide range of lattice constants. We discuss the origin and trends of half-metallicity, present the calculated equilibrium lattice constants, and examine the half-metallic behavior of their transition element terminated (001) surfaces.Comment: 2nd Version: lattice constants calculations added, text revise

DICHROISME MAGNETIQUE CIRCULAIRE ET ANISOTROPIE MAGNETIQUE DES ALLIAGES A BASE DE METAUX DE TRANSITION

STRASBOURG-Sc. et Techniques (674822102) / SudocSudocFranceF