Bipolar Magnetic Semiconductors: A New Class of Spintronics Materials

Electrical control of spin polarization is very desirable in spintronics, since electric field can be easily applied locally in contrast with magnetic field. Here, we propose a new concept of bipolar magnetic semiconductor (BMS) in which completely spin-polarized currents with reversible spin polarization can be created and controlled simply by applying a gate voltage. This is a result of the unique electronic structure of BMS, where the valence and conduction bands possess opposite spin polarization when approaching the Fermi level. Our band structure and spin-polarized electronic transport calculations on semi-hydrogenated single-walled carbon nanotubes confirm the existence of BMS materials and demonstrate the electrical control of spin-polarization in them.Comment: 20 pages, 6 figures, accepted by Nanoscal

Half-Metallic Graphene Nanoribbons

Electrical current can be completely spin polarized in a class of materials known as half-metals, as a result of the coexistence of metallic nature for electrons with one spin orientation and insulating for electrons with the other. Such asymmetric electronic states for the different spins have been predicted for some ferromagnetic metals - for example, the Heusler compounds- and were first observed in a manganese perovskite. In view of the potential for use of this property in realizing spin-based electronics, substantial efforts have been made to search for half-metallic materials. However, organic materials have hardly been investigated in this context even though carbon-based nanostructures hold significant promise for future electronic device. Here we predict half-metallicity in nanometre-scale graphene ribbons by using first-principles calculations. We show that this phenomenon is realizable if in-plane homogeneous electric fields are applied across the zigzag-shaped edges of the graphene nanoribbons, and that their magnetic property can be controlled by the external electric fields. The results are not only of scientific interests in the interplay between electric fields and electronic spin degree of freedom in solids but may also open a new path to explore spintronics at nanometre scale, based on graphene

Electron-correlation effects in appearance-potential spectra of Ni

Spin-resolved and temperature-dependent appearance-potential spectra of ferromagnetic Nickel are measured and analyzed theoretically. The Lander self-convolution model which relates the line shape to the unoccupied part of the local density of states turns out to be insufficient. Electron correlations and orbitally resolved transition-matrix elements are shown to be essential for a quantitative agreement between experiment and theory.Comment: LaTeX, 6 pages, 2 eps figures included, Phys. Rev. B (in press

Magnetocrystalline Anisotropy Energy of Transition Metal Thin Films: A Non-perturbative Theory

The magnetocrystalline anisotropy energy E(anis) of free-standing monolayers and thin films of Fe and Ni is determined using two different semi-empirical schemes. Within a tight-binding calculation for the 3d bands alone, we analyze in detail the relation between bandstructure and E(anis), treating spin-orbit coupling non-pertubatively. We find important contributions to E(anis) due to the lifting of band degeneracies near the Fermi level by SOC. The important role of degeneracies is supported by the calculation of the electron temperature dependence of the magnetocrystalline anisotropy energy, which decreases with the temperature increasing on a scale of several hundred K. In general, E(anis) scales with the square of the SOC constant. Including 4s bands and s-d hybridization, the combined interpolation scheme yields anisotropy energies that quantitatively agree well with experiments for Fe and Ni monolayers on Cu(001). Finally, the anisotropy energy is calculated for systems of up to 14 layers. Even after including s-bands and for multilayers, the importance of degeneracies persists. Considering a fixed fct-Fe structure, we find a reorientation of the magnetization from perpendicular to in-plane at about 4 layers. For Ni, we find the correct in-plane easy-axis for the monolayer. However, since the anisotropy energy remains nearly constant, we do not find the experimentally observed reorientation.Comment: 15 pages, Revtex, 15 postscript figure

Fully relativistic calculation of magnetic properties of Fe, Co and Ni adclusters on Ag(100)

We present first principles calculations of the magnetic moments and magnetic anisotropy energies of small Fe, Co and Ni clusters on top of a Ag(100) surface as well as the exchange-coupling energy between two single adatoms of Fe or Co on Ag(100). The calculations are performed fully relativistically using the embedding technique within the Korringa-Kohn-Rostoker method. The magnetic anisotropy and the exchange-coupling energies are calculated by means of the force theorem. In the case of adatoms and dimers of iron and cobalt we obtain enhanced spin moments and, especially, unusually large orbital moments, while for nickel our calculations predict a complete absence of magnetism. For larger clusters, the magnitudes of the local moments of the atoms in the center of the cluster are very close to those calculated for the corresponding monolayers. Similar to the orbital moments, the contributions of the individual atoms to the magnetic anisotropy energy strongly depend on the position, hence, on the local environment of a particular atom within a given cluster. We find strong ferromagnetic coupling between two neighboring Fe or Co atoms and a rapid, oscillatory decay of the exchange-coupling energy with increasing distance between these two adatoms.Comment: 8 pages, ReVTeX + 4 figures (Encapsulated Postscript), submitted to PR

Analytical solution of 1D lattice gas model with infinite number of multiatom interactions

We consider a 1D lattice gas model in which the atoms interact via an infinite number of cluster interactions within contiguous atomic chains plus the next nearest neighbor pairwise interaction. All interactions are of arbitrary strength. An analytical expression for the size distribution of atomic chain lengths is obtained in the framework of the canonical ensemble formalism. Application of the exact solution to the problems of self-assembly and self-organization is briefly discussed.Comment: 12 pages, 3 figure

Noncollinear magnetic ordering in small Chromium Clusters

We investigate noncollinear effects in antiferromagnetically coupled clusters using the general, rotationally invariant form of local spin-density theory. The coupling to the electronic degrees of freedom is treated with relativistic non-local pseudopotentials and the ionic structure is optimized by Monte-Carlo techniques. We find that small chromium clusters (N \le 13) strongly favor noncollinear configurations of their local magnetic moments due to frustration. This effect is associated with a significantly lower total magnetization of the noncollinear ground states, ameliorating the disagreement between Stern-Gerlach measurements and previous collinear calculations for Cr_{12} and Cr_{13}. Our results further suggest that the trend to noncollinear configurations might be a feature common to most antiferromagnetic clusters.Comment: 9 pages, RevTeX plus .eps/.ps figure

MAGNETIC PROPERTIES OF SMALL 3d-TRANSITION METAL CLUSTERS

We determine the size and structural dependence of magnetic properties of small Crn, Fen and Nin clusters by using a tight-binding Hubbard Hamiltonian in the unrestricted Hartree-Fock approximation. The role of magnetism for the structural stability of these clusters is also discussed

Functional-integral study of spin fluctuations in small Fe clusters

Finite temperature magnetic properties of small FeN clusters (N ≤6) are determined in the framework of a spin-fluctuation itinerant-electron theory based on a functional integral formulation of the canonical partition function and derived statistical averages. The free energy associated to each configuration of the exchange fields throughout the cluster are calculated by using Haydock-Heine-Kellys recursion method. The statistical averages of physical interest are obtained by performing parallel-tempering Monte Carlo simulations. Representative results are discussed for the average magnetization per atom as a function of temperature. The interplay between local environment and magnetization curves is analyzed by considering the low-temperature limit of the local spin-fluctuations energies ΔFl(ξ) at different atoms l. The electronic calculations are contrasted with the predictions of simple of phenomenological Heisenberg-like models

Local environment and electron correlation effects on the magnetic properties of clusters

The electronic and magnetic properties of clusters are investigated in the framework of the Hubbard model by treating electron correlations effects in a saddle-point slave-boson approximation. The size dependent single-particle spectrum is calculated using a third moment real-space expansion of the local density of states. Results for the magnetic moments, magnetic order, average number of double occupations and hopping renormalizations are given as a function of the local coordination number z, for different representative values of the Coulomb interaction strength U/t and band filling n. Several transitions between paramagnetic, ferromagnetic and antiferromagnetic behaviors are obtained as a function of z. The environment dependence of the magnetic behavior and of the degree of electron delocalization is analyzed. Advantages and limitations of the present approach are discussed