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  • Articles  (58)
  • 1995-1999  (58)
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  • 1
    Electronic Resource
    Electronic Resource
    Theory of non-Heisenberg exchange: Results for localized and itinerant magnets : The 40th annual conference on magnetism and magnetic materials (1996)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 79 (1996), S. 4805-4807 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A general formulation of intersite (layer) exchange coupling in bulk (multilayer) materials is proposed based on the treatment of the spin (layer) rotation as a perturbation in terms of the force theorem and multiple scattering theory. The expansion of the intersite (layer) exchange interaction energy gives expressions for the bilinear and biquadratic exchange. For metals, the approach is illustrated by linear muffin-tin orbital calculations of exchange coupling constants in the ferromagnetic 3D-metals and the fcc phase of bulk Fe. Long range oscillations of strongly volume dependent exchange coupling in fcc Fe appears to be the origin of the spin-density-wave instability in this metastable phase. The correctness of expressions for the limit of localized magnets is demonstrated by calculations for the antiferromagnetic insulator NiO. In contrast with other theories, this method can be used for both nonmagnetic and magnetic spacers in metallic multilayers, as is illustrated by calculations of the interfacial and interlayer exchange in Fe/Mn and Co/Mn. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.361678
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  • 2
    Electronic Resource
    Electronic Resource
    Magnetic circular dichroism at the K and L edges of Co and Cu in Co/Cu(001) : The 40th annual conference on magnetism and magnetic materials (1996)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 79 (1996), S. 6500-6502 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The fcc Co/Cu(001) system is investigated using the full potential linearized augmented plane wave method. Through the atomic force approach, large multilayer relaxations (6.5%, 5.3%, and 2.8%) are found between the adjacent Cu layers, which reduces the total energy by 128 meV. The spin and orbital magnetic moments for Co atoms are 1.79 and 0.12 μB, respectively. At the interfacial Cu site, we found a sizable induced magnetic moment, 0.05 μB, which can be split into d (0.074 μB) and s,p(0.024 μB) contributions. Interestingly, the spin polarization of d and s,p states can be detected separately through the magnetic circular dichroism at the L and K edges, for which the calculated results agree very well with experiments. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.361982
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  • 3
    Electronic Resource
    Electronic Resource
    First principles determination of magnetocrystalline anisotropy for surfaces and interfaces using a torque method (abstract) : The 40th annual conference on magnetism and magnetic materials (1996)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 79 (1996), S. 5827-5827 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Perpendicular magnetic alignment is vital for high density magneto-optical recording materials. Despite the tremendous theoretical/computional advances made during the last few decades, the determination of magnetocrystalline anistropy (MCA) from first principles still remains a great challenge for complex systems. We will describe our recently proposed torque method for the first principles determination of MCA. In the usual first principles methods, one calculates the band energies associated with two magnetization directions and substracts one from the other. Within this approach, one has the difficulty of getting rid of the random fluctuations arising from the two different Fermi surfaces due to different magnetization directions. We show that to accurately determine the spin-orbit induced uniaxial ansisotropy energy for surfaces/interfaces, calculation of the torque at a specific angle is sufficient and one avoids the complexities associated with two Fermi surfaces by employing the Feynman-Hellman theorem. In the k-space integrations, we used both linear and quadratic interpolation schemes and convergence is assured when these two schemes agree to the accuracy desired. Examples, including Fe and Co multilayer systems, will be presented to demonstrate the efficiency and precision of this method. Detailed comparisons with previously proposed state-tracing method by Wang et al. are also made and discussed. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.362200
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  • 4
    Electronic Resource
    Electronic Resource
    Orientation and structure dependence of interface magnetocrystalline anisotropy of Co/Cu overlayers and superlattices : The 40th annual conference on magnetism and magnetic materials (1996)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 79 (1996), S. 5831-5833 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The full potential linearized augmented plane wave method and atomic force approach are employed for the theoretical determination of interface magnetocrystalline anisotropy (MCA) for superlattice systems of Co/Cu in (001), (110), and (111) orientations, and overlayer systems of the monolayer Co on Cu (111) substrate adsorbed by different further coverage of Cu. It is found in superlattices that the interface MCA is sensitive to the geometry arising from different orientations. In good agreement with experiment, the interface MCA with Cu overlayers is found to peak at 1 monolayer of Cu-coated Co/Cu(111) and then to decrease with further Cu deposition. In addition to the hybridization of electronic states at the Co/Cu interface, the interaction between the interface layers and the next-to-interface layers in superlattices and structure relaxation in overlayers may have a significant influence on the MCA of the Co layer. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.362202
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  • 5
    Electronic Resource
    Electronic Resource
    First principles determinations of magnetostriction in transition metals (invited) : The 40th annual conference on magnetism and magnetic materials (1996)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 79 (1996), S. 6209-6212 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The mechanism of magnetostriction in transition metal bulk (fcc Co) and thin films [Co/Pd(001) and Co/Cu(001)] is investigated using the ab initio full potential linearized augmented plane wave method. With the aid of the state tracking and torque approaches the magnetocrystalline anisotropy energy, the essential ingredient of the magnetostriction, is found to be a linear function of the interlayer distances. The calculated magnetostrictive coefficients and magnetoelastic coupling constants for bulk fcc Co agree very well with experiment. The calculated λ001 at the Co/Pd(001) interface is much larger in magnitude (+2.3×10−4) and differs in sign compared to that for Co/Cu(001)(−5.7×10−5). In these thin films, the hybridization between the Co- dxz,yz and the underlying substrate d states is found to play the key role. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.362073
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  • 6
    Electronic Resource
    Electronic Resource
    First-principles theory of magnetoelastic coupling and magnetic anisotropy strain dependence in ultrathin Co films on Cu(001) : The 7th joint MMM-intermag conference on magnetism and magnetic materials (1998)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 83 (1998), S. 7258-7260 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The magnetoelastic coupling and magnetic anisotropy energy (MAE) of (i) an uncovered and (ii) a Cu-capped Co overlayer on Cu(001) are determined employing a self-consistent relativistic spin-polarized version of the total-energy full-potential linearized augmented plane-wave (FLAPW) method and the magnetic torque method. Layer-resolved contributions to the magnetoelastic coupling and MAE are obtained. We find surface magnetoelastic coupling coefficients to be positive for the Co layer and negative for the Cu substrate and cap layers. A substantial difference of magnetoelastic coupling coefficients for thin films as opposed to bulk is demonstrated, which causes a negative magnetostriction coefficient (λ001) for uncovered Co overlayer and a positive λ001 for the Cu-capped Co overlayer on Cu(001). © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.367752
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  • 7
    Electronic Resource
    Electronic Resource
    Orbital magnetic moment enhancement at surfaces and interfaces within the framework of the local density approximation+U method : The 7th joint MMM-intermag conference on magnetism and magnetic materials (1998)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 83 (1998), S. 7022-7024 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Stimulated by MCXD measurements, the determination of orbital magnetic moments, ML, at surfaces and interfaces has become a subject of strong interest. We combine the rotationally invariant local density approximation (LDA)+U total energy functional with a relativistic self-consistent spin-polarized version of the total energy full-potential linearized augmented plane wave method in order to determine ML at surfaces and interfaces. As illustration, the method is applied to Co overlayers on Cu(001). We find an enhancement of the Co orbital magnetic moment in LDA+U calculations in comparison with local spin density functional approximation (LSDA) results. ML as a function of magnetic Co-film thickness is analyzed. The ML/MS ratio is calculated to be different for different Co layers (i.e., interface, surface, or remaining Co layers) in Co/Cu(001), and is shown to be dependent on the Co overlayer thickness. Finally, the use of LDA+U is shown to give ML/MS in better agreement with MCXD data than does LSDA. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.367723
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  • 8
    Electronic Resource
    Electronic Resource
    Local density functional studies of electronic structure of Be135 (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 2555-2560 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Results of extensive studies of metallic beryllium modeled with 135 atoms are reported using a first-principles total energy molecular cluster approach based on the local density approximation. Binding energy, ionization potential, charge density, Mulliken populations, density of states and atomic forces are calculated. The results show that the ground state of Be135 is of a″ symmetry. The binding energy is 77.5 kcal/mol which is very close to the binding energy of bulk Be (75.3 kcal/mol). Comparison with earlier results from Hartree-Fock calculations shows significant differences in the calculated binding energy, ionization potential, and Mulliken populations. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469677
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  • 9
    Electronic Resource
    Electronic Resource
    Electronic Structure Theory in the New Age of Computational Materials Science (1995)
    Palo Alto, Calif. : Annual Reviews
    Annual Review of Materials Research 25 (1995), S. 1-6 
    Details
    ISSN: 0084-6600
    Source: Annual Reviews Electronic Back Volume Collection 1932-2001ff
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1146/annurev.ms.25.080195.000245
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  • 10
    Electronic Resource
    Electronic Resource
    Density Functional Theory as a Major Tool in Computational Materials Science (1995)
    Palo Alto, Calif. : Annual Reviews
    Annual Review of Materials Research 25 (1995), S. 7-36 
    Details
    ISSN: 0084-6600
    Source: Annual Reviews Electronic Back Volume Collection 1932-2001ff
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1146/annurev.ms.25.080195.000255
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