2,092 research outputs found

    Electronic Structure and Magnetic Properties of Solids

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    We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent magnetisations for a number of real systems are presented for illustrative purposes.Comment: Review article; To appear in Journal of Computational Crystallograph

    Non-quasiparticle states in Co2_2MnSi evidenced through magnetic tunnel junction spectroscopy measurements

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    We investigate the effects of electronic correlations in the full-Heusler Co2_2MnSi, by combining a theoretical analysis of the spin-resolved density of states with tunneling-conductance spectroscopy measurements using Co2_2MnSi as electrode. Both experimental and theoretical results confirm the existence of so-called non-quasiparticle states and their crucial contribution to the finite-temperature spin polarisation in this material.Comment: Repalced Fig. 1. of PRL, 100, 086402 (2008), better k-space resolution for DOS around Fermi energ

    Correlated band theory of spin and orbital contributions to Dzyaloshinskii-Moriya interactions

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    A new approach for calculations of Dzyaloshinskii-Moriya interactions in molecules and crystals is proposed. It is based on the exact perturbation expansion of total energy of weak ferromagnets in the canting angle with the only assumption of local Hubbard-type interactions. This scheme leads to a simple and transparent analytical expression for Dzyaloshinskii-Moriya vector with a natural separation into spin and orbital contributions. The main problem was transferred to calculations of effective tight-binding parameters in the properly chosen basis including spin-orbit coupling. Test calculations for La2_2CuO4_4 give the value of canting angle in a good agreement with experimental data.Comment: 4 pages, 1 figur

    First-principles modelling of magnetic excitations in Mn12

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    We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intra-molecular magnetic properties have been studied by means of first-principles density functional-based methods, with local correlation effects being taken into account within the local density approximation plus U (LDA+U) approach. Using the magnetic force theorem, we have calculated the interatomic isotropic and anisotropic exchange interactions and full tensors of single-ion anisotropy for each Mn ion. Dzyaloshinskii-Moriya (DM) interaction parameters turned out to be unusually large, reflecting a low symmetry of magnetic pairs in molecules, in comparison with bulk crystals. Based on these results we predict a distortion of ferrimagnetic ordering due to DM interactions. Further, we use an exact diagonalization approach allowing to work with as large Hilbert space dimension as 10^8 without any particular symmetry (the case of the constructed magnetic model). Based on the computational results for the excitation spectrum, we propose a distinct interpretation of the experimental inelastic neutron scattering spectra.Comment: 8 pages, 2 figures. To appear in Physical Review

    Half-metallicity in NiMnSb: a Variational Cluster Approach with ab-initio parameters

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    Electron correlation effects in the half-metallic ferromagnet NiMnSb are investigated within a combined density functional and many-body approach. Starting from a realistic multi-orbital Hubbard-model including Mn and Ni-d orbitals, the many-body problem is addressed via the Variational Cluster Approach. The density of states obtained in the calculation shows a strong spectral weight transfer towards the Fermi level in the occupied conducting majority spin channel with respect to the uncorrelated case, as well as states with vanishing quasiparticle weight in the minority spin gap. Although the two features produce competing effects, the overall outcome is a strong reduction of the spin polarisation at the Fermi level with respect to the uncorrelated case. This result emphasizes the importance of correlation in this material.Comment: 8 pages, 6 figure

    Fully abstract denotational semantics for concurrent Prolog

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