566 research outputs found

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

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    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

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

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    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

    Local Charge Excesses in Metallic Alloys: a Local Field Coherent Potential Approximation Theory

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    Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of charges in the whole crystal. By including local external fields in the single site Coherent Potential Approximation theory, we develop a novel theoretical scheme in which the local charge excesses for random alloys can be obtained as the responses to local external fields. Our model maintains all the computational advantages of a single site theory but allows for full charge relaxation at the impurity sites. Through applications to CuPd and CuZn alloys, we find that, as a general rule, non linear charge rearrangements occur at the impurity site as a consequence of the complex phenomena related with the electronic screening of the external potential. This nothwithstanding, we observe that linear relations hold between charge excesses and external potentials, in quantitative agreement with the mentioned supercell calculations, and well beyond the limits of linearity for any other site property.Comment: 11 pages, 1 table, 7 figure

    A universal equation to predict methane production of forage-fed cattle in Australia

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    The methods for estimating methane emissions from cattle as used in the Australian national inventory are based on older data that have now been superseded by a large amount of more recent data. Recent data suggested that the current inventory emissions estimates can be improved. To address this issue, a total of 1034 individual animal records of daily methane production (MP) was used to reassess the relationship between MP and each of dry matter intake (DMI) and gross energy intake (GEI). Data were restricted to trials conducted in the past 10 years using open-circuit respiration chambers, with cattle fed forage-based diets (forage >70%). Results from diets considered to inhibit methanogenesis were omitted from the dataset. Records were obtained from dairy cattle fed temperate forages (220 records), beef cattle fed temperate forages (680 records) and beef cattle fed tropical forages (133 records). Relationships were very similar for all three production categories and single relationships for MP on a DMI or GEI basis were proposed for national inventory purposes. These relationships were MP (g/day) = 20.7 (±0.28) × DMI (kg/day) (R2 = 0.92, P < 0.001) and MP (MJ/day) = 0.063 (±0.008) × GEI (MJ/day) (R2 = 0.93, P < 0.001). If the revised MP (g/day) approach is used to calculate Australia’s national inventory, it will reduce estimates of emissions of forage-fed cattle by 24%. Assuming a global warming potential of 25 for methane, this represents a 12.6 Mt CO2-e reduction in calculated annual emissions from Australian cattle

    Spin and charge excitations in incommensurate spin density waves

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    Collective excitations both for spin- and charge-channels are investigated in incommensurate spin density wave (or stripe) states on two-dimensional Hubbard model. By random phase approximation, the dynamical susceptibility \chi(q,\omega) is calculated for full range of (q,\omega) with including all higher harmonics components. An intricate landscape of the spectra in \chi(q,\omega) is obtained. We discuss the anisotropy of the dispersion cones for spin wave excitations, and for the phason excitation related to the motion of the stripe line. Inelastic neutron experiments on Cr and its alloys and stripe states of underdoped cuprates are proposed

    First-Principles Dynamical Coherent-Potential Approximation Approach to the Ferromagnetism of Fe, Co, and Ni

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    Magnetic properties of Fe, Co, and Ni at finite temperatures have been investigated on the basis of the first-principles dynamical CPA (Coherent Potential Approximation) combined with the LDA (Local Density Approximation) + UU Hamiltonian in the Tight-Binding Linear Muffintin Orbital (TB-LMTO) representation. The Hamiltonian includes the transverse spin fluctuation terms. Numerical calculations have been performed within the harmonic approximation with 4th-order dynamical corrections. Calculated single-particle densities of states in the ferromagnetic state indicate that the dynamical effects reduce the exchange splitting, suppress the band width of the quasi-particle state, and causes incoherent excitations corresponding the 6 eV satellites. Results of the magnetization vs temperature curves, paramagnetic spin susceptibilities, and the amplitudes of local moments are presented. Calculated Curie temperatures (TCT_{\rm C}) are reported to be 1930K for Fe, 2550K for Co, and 620K for Ni; TCT_{\rm C} for Fe and Co are overestimated by a factor of 1.8, while TCT_{\rm C} in Ni agrees with the experimental result. Effective Bohr magneton numbers calculated from the inverse susceptibilities are 3.0 μB\mu_{\rm B} (Fe), 3.0 μB\mu_{\rm B} (Co), and 1.6 μB\mu_{\rm B} (Ni), being in agreement with the experimental ones. Overestimate of TCT_{\rm C} in Fe and Co is attributed to the neglects of the higher-order dynamical effects as well as the magnetic short range order.Comment: 10 pages, 13 figure

    Magnetic properties of X-Pt (X=Fe,Co,Ni) alloy systems

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    We have studied the electronic and magnetic properties of Fe-Pt, Co-Pt and Ni-Pt alloy systems in ordered and disordered phases. The influence of various exchange-correlation functionals on values of equilibrium lattice parameters and magnetic moments in ordered Fe-Pt, Co-Pt and Ni-Pt alloys have been studied using linearized muffin-tin orbital method. The electronic structure calculations for the disordered alloys have been carried out using augmented space recursion technique in the framework of tight binding linearized muffin-tin orbital method. The effect of short range order has also been studied in the disordered phase of these systems. The results show good agreements with available experimental values.Comment: 21 pages, 4 eps figures, accepted for publication in Journal of Physics Condensed Matte
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