Interface effects at a half-metal/ferroelectric junction

Magnetoelectric effects are investigated ab-initio at the interface between half-metallic and ferroelectric prototypes: Heusler Co$_2$MnSi and perovskite BaTiO$_3$. For the Co-termination ferroelectricity develops in BaTiO$_3$ down to nanometer thicknesses, whereas for the MnSi-termination a paraelectric and a ferroelectric state energetically compete, calling for a full experimental control over the junction atomic configuration whenever a ferroelectric barrier is needed. Switch of the electric polarization largely affects magnetism in Co$_2$MnSi, with magnetoelectric coupling due to electronic hybridization at the MnSi termination and to structural effects at the Co-termination. Half-metallicity is lost at the interface, but recovered already in the subsurface layer.Comment: 4 pages, 3figures, accepted for publication in Appl. Phys. Let

Charge-induced spin polarization in non-magnetic organic molecule Alq3_{3}

Electrical injection in organic semiconductors is a key prerequisite for the realization of organic spintronics. Using density-functional theory calculations we report the effect of electron transfer into the organic molecule Alq$_3$. Our first-principles simulations show that electron injection spontaneously spin-polarizes non-magnetic Alq$_3$ with a magnetic moment linearly increasing with induced charge. An asymmetry of the Al--N bond lengths leads to an asymmetric distribution of injected charge over the molecule. The spin-polarization arises from a filling of dominantly the nitrogen $p_z$ orbitals in the molecule's LUMO together with ferromagnetic coupling of the spins on the quinoline rings.Comment: Accepted 4 pages 4 figure

Magnetization dynamics in disordered Fex_xCo1−x_{1-x} alloys : A first-principles augmented space approach and atomistic spin dynamics simulations

In this paper, we present a general method to study magnetization dynamics in chemically disordered alloys. This computationally feasible technique, which seamlessly combines three approaches : the density functional based linear muffin-tin orbitals (LMTO) for self-consistently obtaining a sparse Hamiltonian; the generalized recursion method to obtain the one and two-particle Green functions and augmented space approach to deal with disorder averaging. The same formalism applied to both spectral and response properties should make the errors compatible in different studies. %The underlying computational routines are optimized and parallelized for ease of handling. We have demonstrated a successful application to the binary chemically disordered Fe$_x$Co$_{1-x}$ alloys to explain several experimental features in magnon spectra. Our study captures significant magnon softening due to magnon-electron scattering for chemically disordered Fe$_x$Co$_{1-x}$ alloys within linear spin wave regime. As a complementary study, we have done atomistic spin dynamics simulations by solving Landau-Lifshitz-Gilbert equation with parameters obtained from ab initio multiple scattering theory to compare with the results obtained from augmented space approach.Comment: arXiv admin note: text overlap with arXiv:1102.4551, arXiv:1304.7091 by other author