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  • 1
    Electronic Resource
    Electronic Resource
    Unbiased density functional solutions of freezing in binary mixtures of hard or soft spheres (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 5213-5219 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We investigated the freezing of equi-concentration binary hard or soft sphere mixtures for various size ratios, σ2/σ1, using density functional theory. The Grand Potential is minimized using an unbiased, discrete, real-space mesh that does not constrain the shape of the density, and, in many cases, leads to solutions qualitatively different from those using Gaussians and plane-waves. Besides the usual face-centered-cubic solid-solution phase for σ2/σ1(approximate)1.0, we find a sublattice-melt phase for σ2/σ1=0.85–0.5 (where the small-sphere density is nonlocalized and multi-peaked) and the NaCl phase for σ2/σ1=0.45–0.35 (when the small-sphere density again sharpens). For a range of size ratios of soft sphere mixtures, we could not find stable nonuniform solutions. Preliminary calculations within a Modified-Weighted Density-Approximation suggest that such multiple-peaked solutions are not unique to a particular density functional theory. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1394213
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  • 2
    Electronic Resource
    Electronic Resource
    First-principles calculations of chemical and magnetic correlations in Fe-13.5% V (abstract) : 35th annual conference on magnetism and magnetic materials (1991)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 69 (1991), S. 6151-6151 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: We have developed an ab initio method for calculating the static correlation functions in substitutional alloys, which, for example, describes their atomic short-range order (ASRO) as given by atomic diffuse scattering intensities. For magnetic alloys, a contribution to the total diffuse scattering intensities also results from the moment-chemical correlations (i.e., variations of local moments due to changes in the chemical environment). The response functions, which may be directly compared to single crystal neutron-scattering, are derived from a mean-field statistical mechanical description of compositional fluctuations in alloys. The statistical averages are performed via the Korringa–Kohn–Rostoker coherent-potential approximation, which incorporates the electronic structure of the high-temperature, chemically disordered state. For magnetic Fe-13.5% V alloys, we present results of first-principles calculations of the ASRO, which compare very well with the (quenched) single crystal data obtained by Cable et al.,1 and predict the structure of the moment-chemical correlations. Moreover, we determine the origin of the q-dependent structure in these correlations. In the future, this will allow direct comparison of neutron data with theory to understand more fully the underlying mechanisms which drive, e.g., ASRO.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.348788
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  • 3
    Electronic Resource
    Electronic Resource
    The Slater–Pauling curve: First principles calculations of the moments of Fe1−cNic and V1−cFec (1987)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 61 (1987), S. 3715-3717 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: We have performed calculations of the electronic structure of the random substitutional alloys Fe1−cNic and V1−cFec using the spin-polarized, self-consistent Korringa–Kohn–Rostoker coherent-potential approximation (KKR-CPA) method. This is a first principles method based on spin density functional theory and a local spin density approximation for the exchange and correlation functional. For fcc Fe1−cNic, a range of volumes were considered for 0.25〈c〈1.0, and it was found that the moments are sensitive to the volume in the Fe-rich alloys near the INVAR concentration. In bcc V1−cFec, we find the average moments to decrease linearly with vanadium concentration (in the Fe-rich alloys) and the vanadium moment to be antiparallel to the iron moment. The moments vanish when the vanadium concentration becomes greater than 0.7 which is in good agreement with experiment. In V1−cFec, in contrast to bcc Fe1−cNic, the bonding–antibonding "valley'' of the minority density of states (in which the Fermi level is pinned) persists over a wide range of concentrations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.338670
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  • 4
    Electronic Resource
    Electronic Resource
    Effects of chemical and magnetic disorder in Fe0.50Mn0.50 (1988)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 63 (1988), S. 3490-3492 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: We present the results of first-principles calculations of the total energy and spin-polarized electronic structure of disordered fcc Fe0.50Mn0.50. These self-consistent calculations were performed using the Korringa–Kohn–Rostoker method and the coherent-potential approximation (KKR-CPA), using the local-spin-density approximation to treat exchange and correlation. We use a lattice constant of a=6.80 a.u.; information about stability can be inferred from calculated pressure and energy. The moments on the Fe and Mn sites are large but antiparallel to each other, resulting in a small net magnetization. A comparison of the electronic structure is made for fcc Fe, Mn, and FeMn in both the ferromagnetic and disordered local moment states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.340746
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  • 5
    Electronic Resource
    Electronic Resource
    Electronic structure of the disordered-local-moment state of face-centered-cubic iron (1987)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 61 (1987), S. 3712-3714 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: We calculate the electronic structure of fcc iron in the disordered-local-moment state using the self-consistent Korringa–Kohn–Rostoker coherent-potential approximation (KKR-CPA). As the volume is reduced the moments decrease and, as many previous calculations have shown, there is also a change from ferromagnetic to antiferromagnetic correlations between local moments. In this paper, we show that there is a corresponding change from split to common band behavior of the electronic states and suggest that this is important in understanding the changing nature of magnetic interactions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.338669
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Self-consistent electronic structure of disordered Fe0.65Ni0.35 (1985)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 57 (1985), S. 3018-3020 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: We present the results of the first ab initio calculation of the electronic structure of the disordered alloy Fe0.65Ni0.35. The calculation is based on the multiple-scattering coherent-potential approach (KKR-CPA) and is fully self-consistent and spin polarized. Magnetic effects are included within local-spin-density functional theory using the exchange-correlation function of Vosko–Wilk–Nusair. The most striking feature of the calculation is that electrons of different spins experience different degrees of disorder. The minority spin electrons see a very large disorder, whereas the majority spin electrons see little disorder. Consequently, the minority spin density of states is smooth compared to the very structured majority spin density of states. This difference is due to a subtle balance between exchange splitting and charge neutrality.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.335199
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  • 7
    Electronic Resource
    Electronic Resource
    Test of interparticle potentials for liquid 4He (1981)
    Springer
    Journal of low temperature physics 44 (1981), S. 367-396 
    Details
    ISSN: 1573-7357
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Euler-Lagrange calculations of the ground state properties of liquid 4He at several densities and for six different two-body potentials are compared to one another and to experiment. The trial ground state wave functions used are the Jastrow function and the triplet Feenberg function. Four recent potentials produce very good agreement with recent neutron and X-ray liquid structure function measurements. The experimental energy per particle lies about 0.3 K below two of the theoretical curves and 0.3 K above a third, all obtained using the triplet Feenberg function, though no fundamental three-body potentials are included.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00120783
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  • 8
    Electronic Resource
    Electronic Resource
    A theoretical study of the hyperfine fields of Fe and Co in ferromagneticbcc Fe x Co1−x (1989)
    Springer
    Hyperfine interactions 51 (1989), S. 925-928 
    Details
    ISSN: 1572-9540
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The hyperfine fields of Fe and Co in the substitutionally disorderedbcc alloy system Fe x Co1−x due to the Fermi contact interaction have been studied by means of charge self-consistent cluster Korringa-Kohn-Rostoker-Coherent Potential Approximation- (KKR-CPA) band structure calculations. The contribution to the Fermi contact hyperfine field due to core polarisation was found to be proportional to the local moment for Fe as well as for Co throughout the concentration range. On the other hand, the contributions of the conduction band did not show such a simple behavior, but were found to be dominated by the population of the s-bands for spin up and down. These findings are completely analogous to those obtained in a recent study of the ferromagnetic alloy systems Fe x Ni1−x and Fe x Cr1−x . To investigate the importance of relativistic effects on the Fermi contact hyperfine fields, the corresponding hyperfine matrix elements have been calculated nonrelativistically as well as fully relativistically. The results of the present work are compared with experiment as well as to theoretical data on related alloy systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02407803
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