Magneto-x-ray effects in transition-metal alloys

We present a theory that combines the relativistic spin-polarized version of the Koringa-Kohn-Rostoker coherent-potential approximation theory and the macroscopic theory of magneto-optical effects enabling us to calculate magneto-x-ray effects from first principles. The theory is illustrated by calculation of Faraday and Kerr rotations and ellipticities for transition-metal alloys

Electronic structure and x-ray magnetic dichroism in random substitutional alloys of f-electron elements

The Koringa-Kohn-Rostoker —coherent-potential-approximation method combines multiple-scattering theory and the coherent-potential approximation to calculate the electronic structure of random substitutional alloys of transition metals. In this paper we describe the generalization of this theory to describe f-electron alloys. The theory is illustrated with a calculation of the electronic structure and magnetic dichroism curves for a random substitutional alloy containing rare-earth or actinide elements from first principles

Observation of magnetic circular dichroism in Fe L_{2,3} x-ray-fluorescence spectra

We report experiments demonstrating circular dichroism in the x-ray-fluorescence spectra of magnetic systems, as predicted by a recent theory. The data, on the L_{2,3} edges of ferromagnetic iron, are compared with fully relativistic local spin density functional calculations, and the relationship between the dichroic spectra and the spin-resolved local density of occupied states is discussed

Interpretation of x-ray-absorption dichroism experiments

A rule is derived to use x-ray magnetic circular dichroism spectra to extract the magnetic moment of the conduction-band states with j= l -1/2 separately from those with j= l + 1/2 as a function of energy. This quantity is straightforward to determine from the electronic band structure. The rule is illustrated with an application to pure iron and to the random substitutional alloy Fe_{80}CO_{20}

An embedding scheme for the Dirac equation

An embedding scheme is developed for the Dirac Hamiltonian H. Dividing space into regions I and II separated by surface S, an expression is derived for the expectation value of H which makes explicit reference to a trial function defined in I alone, with all details of region II replaced by an effective potential acting on S and which is related to the Green function of region II. Stationary solutions provide approximations to the eigenstates of H within I. The Green function for the embedded Hamiltonian is equal to the Green function for the entire system in region I. Application of the method is illustrated for the problem of a hydrogen atom in a spherical cavity and an Au(001)/Ag/Au(001) sandwich structure using basis sets that satisfy kinetic balance.Comment: 16 pages, 5 figure

Relativistic corrections in magnetic systems

We present a weak-relativistic limit comparison between the Kohn-Sham-Dirac equation and its approximate form containing the exchange coupling, which is used in almost all relativistic codes of density-functional theory. For these two descriptions, an exact expression of the Dirac Green's function in terms of the non-relativistic Green's function is first derived and then used to calculate the effective Hamiltonian, i.e., Pauli Hamiltonian, and effective velocity operator in the weak-relativistic limit. We point out that, besides neglecting orbital magnetism effects, the approximate Kohn-Sham-Dirac equation also gives relativistic corrections which differ from those of the exact Kohn-Sham-Dirac equation. These differences have quite serious consequences: in particular, the magnetocrystalline anisotropy of an uniaxial ferromagnet and the anisotropic magnetoresistance of a cubic ferromagnet are found from the approximate Kohn-Sham-Dirac equation to be of order $1/c^2$, whereas the correct results obtained from the exact Kohn-Sham-Dirac equation are of order $1/c^4$ . We give a qualitative estimate of the order of magnitude of these spurious terms

Density-Functional Theory of Graphene Sheets

We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for the the unusual property that the exchange-correlation contribution to chemical potential increases with carrier density in graphene. Consequences of this property, and advantages and disadvantages of using the DFT approach to describe it, are discussed. The approach is illustrated by solving the Kohn-Sham-Dirac equations self-consistently for a model random potential describing charged point-like impurities located close to the graphene plane. The influence of electron-electron interactions on these non-linear screening calculations is discussed at length, in the light of recent experiments reporting evidence for the presence of electron-hole puddles in nearly-neutral graphene sheets.Comment: 11 pages, 9 figures, submitted. High-quality figures can be requested to the author

Quantum signatures in laser-driven relativistic multiple-scattering

The dynamics of an electronic Dirac wave packet evolving under the influence of an ultra-intense laser pulse and an ensemble of highly charged ions is investigated numerically. Special emphasis is placed on the evolution of quantum signatures from single to multiple scattering events. We quantify the occurrence of quantum relativistic interference fringes in various situations and stress their significance in multiple-particle systems, even in the relativistic range of laser-matter interaction.Comment: 4 pages, 2 figures, LaTeX, revtex

Relativistic theory of magnetic scattering of x rays: Application to ferromagnetic iron

We present a detailed description of a first-principles formalism for magnetic scattering of circularly polar- ized x rays from solids in the framework of the fully relativistic spin-polarized multiple-scattering theory. The scattering amplitudes are calculated using a standard time-dependent perturbation theory to second order in the electron-photon interaction vertex. Particular attention is paid to understanding the relative importance of the positive- and negative-energy solutions of the Dirac equation to the scattering amplitude. The advantage of the present theory as compared with other recent works on magnetic x-ray scattering is that, being fully relativistic, spin-orbit coupling and spin-polarization effects are treated on an equal footing. Second, the electron Green’s function expressed in terms of the path operators in the multiple-scattering theory allows us to include the contribution of the crystalline environment to the scattering amplitude. To illustrate the use of the method we have done calculations on the anomalous magnetic scattering at the K , L_II , and L_III absorption edges of ferromagnetic iron

Factoring attitudes towards conflict risk into selection of protected areas for conservation

The high incidence of armed conflicts in biodiverse regions poses significant challenges in achieving international conservation targets. Because attitudes towards risk vary, we assessed different strategies for protected area planning that reflected alternative attitudes towards the risk of armed conflicts. We find that ignoring conflict risk will deliver the lowest return on investment. Opting to completely avoid conflict-prone areas offers limited improvements and could lead to species receiving no protection. Accounting for conflict by protecting additional areas to offset the impacts of armed conflicts would not only increase the return on investment (an effect that is enhanced when high-risk areas are excluded) but also increase upfront conservation costs. Our results also demonstrate that fine-scale estimations of conflict risk could enhance the cost-effectiveness of investments. We conclude that achieving biodiversity targets in volatile regions will require greater initial investment and benefit from fine-resolution estimates of conflict risk