Effect of spin-orbit interaction on a magnetic impurity in the vicinity of a surface

We propose a new mechanism for surface-induced magnetic anisotropy to explain the thickness-dependence of the Kondo resistivity of thin films of dilute magnetic alloys. The surface anisotropy energy, generated by spin-orbit coupling on the magnetic impurity itself, is an oscillating function of the distance d from the surface and decays as 1/d^2. Numerical estimates based on simple models suggest that this mechanism, unlike its alternatives, gives rise to an effect of the desired order of magnitude.Comment: 4 pages, 4 figure

Optical properties of random alloys : Application to Cu_{50}Au_{50} and Ni_{50}Pt_{50}

In an earlier paper [K. K. Saha and A. Mookerjee, Phys. Rev. B 70 (2004) (in press) or, cond-mat/0403456] we had presented a formulation for the calculation of the configuration-averaged optical conductivity in random alloys. Our formulation is based on the augmented-space theorem introduced by one of us [A. Mookerjee, J. Phys. C: Solid State Phys. 6, 1340 (1973)]. In this communication we shall combine our formulation with the tight-binding linear muffin-tin orbitals (TB-LMTO) technique to study the optical conductivities of two alloys Cu_{50}Au_{50} and Ni_{50}Pt_{50}.Comment: 5 pages, 7 figure

Temperature dependent magnetic anisotropy in metallic magnets from an ab-initio electronic structure theory: L1_0-ordered FePt

On the basis of a first-principles, relativistic electronic structure theory of finite temperature metallic magnetism, we investigate the variation of magnetic anisotropy, K, with magnetisation, M, in metallic ferromagnets. We apply the theory to the high magnetic anisotropy material, L1_0-ordered FePt, and find its uniaxial K consistent with a magnetic easy axis perpendicular to the Fe/Pt layering for all M and to be proportional to M^2 for a broad range of values of M. For small M, near the Curie temperature, the calculations pick out the easy axis for the onset of magnetic order. Our results are in good agreement with recent experimental measurements on this important magnetic material.Comment: 4 pages, 2 figure

Dynamics of Ordering in Alloys with Modulated Phases

This paper presents a theoretical model for studying the dynamics of ordering in alloys which exhibit modulated phases. The model is different from the standard time-dependent Ginzburg-Landau description of the evolution of a non-conserved order parameter and resembles the Swift-Hohenberg model. The early-stage growth kinetics is analyzed and compared to the Cahn-Hilliard theory of continuous ordering. The effects of non-linearities on the growth kinetics are discussed qualitatively and it is shown that the presence of an underlying elastic lattice introduces qualitatively new effects. A lattice Hamiltonian capable of describing these effects and suitable for carrying out simulations of the growth kinetics is also constructed.Comment: 18 pages, 3 figures (postscript files appended), Brandeis-BC9

Coarse Grained Density Functional Theories for Metallic Alloys: Generalized Coherent Potential Approximations and Charge Excess Functional Theory

The class of the Generalized Coherent Potential Approximations (GCPA) to the Density Functional Theory (DFT) is introduced within the Multiple Scattering Theory formalism for dealing with, ordered or disordered, metallic alloys. All GCPA theories are based on a common ansatz for the kinetic part of the Hohenberg-Kohn functional and each theory of the class is specified by an external model concerning the potential reconstruction. The GCPA density functional consists of marginally coupled local contributions, does not depend on the details of the charge density and can be exactly rewritten as a function of the appropriate charge multipole moments associated with each lattice site. A general procedure based on the integration of the 'qV' laws is described that allows for the explicit construction the same function. The coarse grained nature of the GCPA density functional implies great computational advantages and is connected with the O(N) scalability of GCPA algorithms. Moreover, it is shown that a convenient truncated series expansion of the GCPA functional leads to the Charge Excess Functional (CEF) theory [E. Bruno, L. Zingales and Y. Wang, Phys. Rev. Lett. {\bf 91}, 166401 (2003)] which here is offered in a generalized version that includes multipolar interactions. CEF and the GCPA numerical results are compared with status of art LAPW full-potential density functional calculations for 62, bcc- and fcc-based, ordered CuZn alloys, in all the range of concentrations. These extensive tests show that the discrepancies between GCPA and CEF are always within the numerical accuracy of the calculations, both for the site charges and the total energies. Furthermore, GCPA and CEF very carefully reproduce the LAPW site charges and the total energy trends.Comment: 19 pages, 11 figure

The onset of magnetic order in fcc-Fe films on Cu(100)

On the basis of a first-principles electronic structure theory of finite temperature metallic magnetism in layered materials, we investigate the onset of magnetic order in thin (2-8 layers) fcc-Fe films on Cu(100) substrates. The nature of this ordering is altered when the systems are capped with copper. Indeed we find an oscillatory dependence of the Curie temperatures as a function of Cu-cap thickness, in excellent agreement with experimental data. The thermally induced spin-fluctuations are treated within a mean-field disordered local moment (DLM) picture and give rise to layer-dependent `local exchange splittings' in the electronic structure even in the paramagnetic phase. These features determine the magnetic intra- and interlayer interactions which are strongly influenced by the presence and extent of the Cu cap.Comment: 13 pages, 3 figure

Cluster coherent potential approximation for electronic structure of disordered alloys

We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the original Anderson disorder problem to that of a selfconsistently embedded cluster. This cluster problem is then solved using the equations of motion technique. The CPA is recovered for cluster size $N_{c}=1$, and the disorder averaged density-of-states (DOS) is always positive definite. Various new features, compared to those observed in CPA, and related to repeated scattering on pairs of sites, reflecting the effect of SRO are clearly visible in the DOS. It is explicitly shown that the cluster-CPA method always yields positive-definite DOS. Anderson localization effects have been investigated within this approach. In general, we find that Anderson localization sets in before band splitting occurs, and that increasing partial order drives a continuous transition from an Anderson insulator to an incoherent metal.Comment: 7 pages, 6 figures. submitted to PR

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

Ecto-nucleoside triphosphate diphosphohydrolase 3 in the ventral and lateral hypothalamic area of female rats: morphological characterization and functional implications

<p>Abstract</p> <p>Background</p> <p>Based on its distribution in the brain, ecto-nucleoside triphosphate diphosphohydrolase 3 (NTPDase3) may play a role in the hypothalamic regulation of homeostatic systems, including feeding, sleep-wake behavior and reproduction. To further characterize the morphological attributes of NTPDase3-immunoreactive (IR) hypothalamic structures in the rat brain, here we investigated: 1.) The cellular and subcellular localization of NTPDase3; 2.) The effects of 17β-estradiol on the expression level of hypothalamic NTPDase3; and 3.) The effects of NTPDase inhibition in hypothalamic synaptosomal preparations.</p> <p>Methods</p> <p>Combined light- and electron microscopic analyses were carried out to characterize the cellular and subcellular localization of NTPDase3-immunoreactivity. The effects of estrogen on hypothalamic NTPDase3 expression was studied by western blot technique. Finally, the effects of NTPDase inhibition on mitochondrial respiration were investigated using a Clark-type oxygen electrode.</p> <p>Results</p> <p>Combined light- and electron microscopic analysis of immunostained hypothalamic slices revealed that NTPDase3-IR is linked to ribosomes and mitochondria, is predominantly present in excitatory axon terminals and in distinct segments of the perikaryal plasma membrane. Immunohistochemical labeling of NTPDase3 and glutamic acid decarboxylase (GAD) indicated that γ-amino-butyric-acid- (GABA) ergic hypothalamic neurons do not express NTPDase3, further suggesting that in the hypothalamus, NTPDase3 is predominantly present in excitatory neurons. We also investigated whether estrogen influences the expression level of NTPDase3 in the ventrobasal and lateral hypothalamus. A single subcutaneous injection of estrogen differentially increased NTPDase3 expression in the medial and lateral parts of the hypothalamus, indicating that this enzyme likely plays region-specific roles in estrogen-dependent hypothalamic regulatory mechanisms. Determination of mitochondrial respiration rates with and without the inhibition of NTPDases confirmed the presence of NTPDases, including NTPDase3 in neuronal mitochondria and showed that blockade of mitochondrial NTPDase functions decreases state 3 mitochondrial respiration rate and total mitochondrial respiratory capacity.</p> <p>Conclusion</p> <p>Altogether, these results suggest the possibility that NTPDases, among them NTPDase3, may play an estrogen-dependent modulatory role in the regulation of intracellular availability of ATP needed for excitatory neuronal functions including neurotransmission.</p