Ferromagnetism in Nitrogen-doped MgO

The magnetic state of Nitrogen-doped MgO, with N substituting O at concentrations between 1% and the concentrated limit, is calculated with density-functional methods. The N atoms are found to be magnetic with a moment of 1 Bohr magneton per Nitrogen atom and to interact ferromagnetically via the double exchange mechanism. The long-range magnetic order is established above a finite concentration of about 1.5% when the percolation threshold is reached. The Curie temperature increases linearly with the concentration, and is found to be about 30 K for 10% concentration. Besides the substitution of single Nitrogen atoms, also interstitial Nitrogen atoms, clusters of Nitrogen atoms and their structural relaxation on the magnetism are discussed. Possible scenarios of engineering a higher Curie temperature are analyzed, with the conclusion that an increase of the Curie temperature is difficult to achieve, requiring a particular attention to the choice of chemistry

Thermal collapse of spin-polarization in half-metallic ferromagnets

The temperature dependence of the magnetization and spin-polarization at the Fermi level is investigated for half-metallic ferromagnets. We reveal a new mechanism, where the hybridization of states forming the half-metallic gap depends on thermal spin fluctuations and the polarization can drop abruptly at temperatures much lower than the Curie point. We verify this for NiMnSb by ab-initio calculations. The thermal properties are studied by mapping ab-initio results to an extended Heisenberg model which includes longitudinal fluctuations and is solved by a Monte Carlo method

Coordination Dependence of Hyperfine Fields of 5sp Impurities on Ni Surfaces

We present first-principles calculations of the magnetic hyperfine fields H of 5sp impurities on the (001), (111), and (110) surfaces of Ni. We examine the dependence of H on the coordination number by placing the impurity in the surfaces, on top of them at the adatom positions, and in the bulk. We find a strong coordination dependence of H, different and characteristic for each impurity. The behavior is explained in terms of the on-site s-p hybridization as the symmetry is reduced at the surface. Our results are in agreement with recent experimental findings.Comment: 4 pages, 3 figure

Tuning the Curie temperature of FeCo compounds by tetragonal distortion

Combining density-functional theory calculations with a classical Monte Carlo method, we show that for B2-type FeCo compounds tetragonal distortion gives rise to a strong reduction of the Curie temperature $T_{\mathrm{C}}$. The $T_{\mathrm{C}}$ monotonically decreases from 1575 K (for $c/a=1$) to 940 K (for c/a=\sqrtwo). We find that the nearest neighbor Fe-Co exchange interaction is sufficient to explain the $c/a$ behavior of the $T_{\mathrm{C}}$. Combination of high magnetocrystalline anisotropy energy with a moderate $T_{\mathrm{C}}$ value suggests tetragonal FeCo grown on the Rh substrate with $c/a=1.24$ to be a promising material for heat-assisted magnetic recording applications.Comment: 4 pages, 2 figure

Epitaxial Co2Cr0.6Fe0.4Al thin films and magnetic tunneling junctions

Epitaxial thin films of the theoretically predicted half metal Co2Cr0.6Fe0.4Al were deposited by dc magnetron sputtering on different substrates and buffer layers. The samples were characterized by x-ray and electron beam diffraction (RHEED) demonstrating the B2 order of the Heusler compound with only a small partition of disorder on the Co sites. Magnetic tunneling junctions with Co2Cr0.6Fe0.4Al electrode, AlOx barrier and Co counter electrode were prepared. From the Julliere model a spin polarisation of Co2Cr0.6Fe0.4Al of 54% at T=4K is deduced. The relation between the annealing temperature of the Heusler electrodes and the magnitude of the tunneling magnetoresistance effect was investigated and the results are discussed in the framework of morphology and surface order based of in situ STM and RHEED investigations.Comment: accepted by J. Phys. D: Appl. Phy

Thermally activated magnetization reversal in monoatomic magnetic chains on surfaces studied by classical atomistic spin-dynamics simulations

We analyze the spontaneous magnetization reversal of supported monoatomic chains of finite length due to thermal fluctuations via atomistic spin-dynamics simulations. Our approach is based on the integration of the Landau-Lifshitz equation of motion of a classical spin Hamiltonian at the presence of stochastic forces. The associated magnetization lifetime is found to obey an Arrhenius law with an activation barrier equal to the domain wall energy in the chain. For chains longer than one domain-wall width, the reversal is initiated by nucleation of a reversed magnetization domain primarily at the chain edge followed by a subsequent propagation of the domain wall to the other edge in a random-walk fashion. This results in a linear dependence of the lifetime on the chain length, if the magnetization correlation length is not exceeded. We studied chains of uniaxial and tri-axial anisotropy and found that a tri-axial anisotropy leads to a reduction of the magnetization lifetime due to a higher reversal attempt rate, even though the activation barrier is not changed.Comment: 2nd version contains some improvements and new Appendi

Immunopathogenesis of primary biliary cirrhosis: an old wives' tale

Primary biliary cirrhosis (PBC) is a cholestatic liver disease characterised by the autoimmune destruction of the small intrahepatic bile ducts. The disease has an unpredictable clinical course, but may progress to fibrosis and cirrhosis. Although medical treatment with urseodeoxycholic acid is largely successful, some patients may progress to liver failure requiring liver transplantation. PBC is characterised by the presence of disease specific anti-mitochondrial (AMA) antibodies, which are pathognomonic for PBC development. The disease demonstrates an overwhelming female preponderance and virtually all women with PBC present in middle age. The reasons for this are unknown; however several environmental and immunological factors may be involved. As the immune systems ages, it become less self tolerant, and mounts a weaker response to pathogens, possibly leading to cross reactivity or molecular mimicry. Some individuals display immunological changes which encourage the development of autoimmune disease. Risk factors implicated in PBC include recurrent urinary tract infection in females, as well as an increased prevalence of reproductive complications. These risk factors may work in concert with and possibly even accelerate, immune system ageing, contributing to PBC development. This review will examine the changes that occur in the immune system with ageing, paying particular attention to those changes which contribute to the development of autoimmune disease with increasing age. The review also discusses risk factors which may account for the increased female predominance of PBC, such as recurrent UTI and oestrogens

Magnetism in Cr-doped ZnS: Density-functional theory studies

We investigated the magnetism and aggregation trends in cubic Zn1-xCrxS using the density-functional theory calculations.We demonstrate that all studied configurations show ground state half-metallic ferromagnetism (HMF); and Cr impurities are energetically favorable to planar cluster into delta-doping structures. The single-layer delta-doping structures of Zn0.75Cr0.25S and Zn0.875Cr0.125S show ferromagnetic stabilization energies (\Delta E_AF) of 0.551 and 0.561 eV/Cr-Cr pair, respectively. The half-layer delta-doping structure of Zn0.875Cr0.125S and double-layer delta-doping structure of Zn0.75Cr0.25S show \Delta E_AF of 0.394 and 0.166 eV/Cr-Cr pair, respectively. Furthermore, our studies indicate that the cubic ZnS/CrS heterostructure, one extreme situation of the delta-doping structure, also shows ground state HMF. The origin of HMF is discussed using a simple crystal field model. Finally, we anticipate the potential spintronics application of Zn1-xCrxS.Comment: 13 pages, 4 figure

Structural and magnetic properties of Fe/ZnSe(001) interfaces

We have performed first principles electronic structure calculations to investigate the structural and magnetic properties of Fe/ZnSe(001) interfaces. Calculations involving full geometry optimizations have been carried out for a broad range of thickness of Fe layers(0.5 monolayer to 10 monolayers) on top of a ZnSe(001) substrate. Both Zn and Se terminated interfaces have been explored. Total energy calculations show that Se segregates at the surface which is in agreement with recent experiments. For both Zn and Se terminations, the interface Fe magnetic moments are higher than the bulk bcc Fe moment. We have also investigated the effect of adding Fe atoms on top of a reconstructed ZnSe surface to explore the role of reconstruction of semiconductor surfaces in determining properties of metal-semiconductor interfaces. Fe breaks the Se dimer bond formed for a Se-rich (2x1) reconstructed surface. Finally, we looked at the reverse growth i.e. growth of Zn and Se atoms on a bcc Fe(001) substrate to investigate the properties of the second interface of a magnetotunnel junction. The results are in good agreement with the theoretical and experimental results, wherever available.Comment: 7 pages, 8 figures, accepted for publication in PR

Effect of interface bonding on spin-dependent tunneling from the oxidized Co surface

We demonstrate that the factorization of the tunneling transmission into the product of two surface transmission functions and a vacuum decay factor allows one to generalize Julliere's formula and explain the meaning of the ``tunneling density of states'' in some limiting cases. Using this factorization we calculate spin-dependent tunneling from clean and oxidized fcc Co surfaces through vacuum into Al using the principal-layer Green's function approach. We demonstrate that a monolayer of oxygen on the Co (111) surface creates a spin-filter effect due to the Co-O bonding which produces an additional tunneling barrier in the minority-spin channel. This changes the minority-spin dominated conductance for the clean Co surface into a majority spin dominated conductance for the oxidized Co surface.Comment: 7 pages, revtex4, 4 embedded eps figure