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  • 11
    Electronic Resource
    Electronic Resource
    Local spin-density theory of interface and surface magnetocrystalline anisotropy: Pd/Co/Pd(001) and Cu/Co/Cu(001) sandwiches : 38th Annual Conference On Magnetism and Magnetic Materials (1994)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 75 (1994), S. 6409-6411 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The interface magnetocrystalline anisotropy (MCA) of Cu/Co/Cu(001) and Pd/Co/Pd(001) sandwiches are investigated, employing our recently developed state tracking approach based on the full potential linearized augmented plane wave energy band method. The strong negative MCA energy for the Co monolayer is found to be decreased for Co/Cu, and even becomes positive for Co/Pd due to the interfacial hybridization, which reduces the spin orbit coupling (SOC) between the dxz,yz − dz2 pair at M¯.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.355367
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  • 12
    Electronic Resource
    Electronic Resource
    Validity and the applicablity of magnetic-circular-dichroism sum rules for transition metals (invited) : 38th Annual Confrerence on Magnetism and Magnetic Materials (1994)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 75 (1994), S. 5802-5806 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: X-ray magnetic-circular-dichroism (MCD) spectra are calculated using the thin film full potential linearized augmented plane wave energy band method for transition metal surfaces. Together with a model analysis, a clear physical insight is provided for this new and exciting phenomenon. The MCD sum rule for the orbital moments originally derived from a single ion model are found to be valid to within 5–10% even in the band approach which treats the strongly hybridized multiband structure. However, the spin sum rule may result in a larger error due to the effects of s,p−d hybridization. In addition, the magnetic dipole term is very important in the spin sum rule, especially for atoms with lower local symmetry.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.355570
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  • 13
    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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  • 14
    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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  • 15
    Electronic Resource
    Electronic Resource
    Electronic structure, charge transfer excitations, and high-temperature superconducting oxides (invited) (1988)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 63 (1988), S. 4220-4225 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: We present high-precision results on the electronic band structure and properties of YBa2Cu3O7−δ, YB2Cu3O6, GdBa2Cu3O7−δ, and La2−xMxCuO4 as obtained from highly precise state-of-the-art local density calculations. The results obtained demonstrate the close relation of the band structure to the structural arrangements of the constituent atoms and provide an integrated chemical and physical picture of the interactions and their possible relation to superconductivity. The ionic character of the Y is proven by similar detailed highly precise local density calculations for high TC GdBa2Cu3O7, and explains the coexistence of magnetism and superconductivity in the high TC rare-earth superconductors. Surprising features are the low density of states (DOS) at EF, especially for δ≥0.1 which is lower per Cu atom than that in La2−xSrxCuO4—in agreement with experiment and a relatively large magnetic Stoner factor. Strong indications are demonstrated for the inadequacy of a conventional phonon mechanism for obtaining the higher TC. Charge transfer excitations of occupied Cu1−O dpπ antibonding orbitals into their empty Cu1-O dpσ antibonding orbital partners, result in poorly screened "Cu3+-Cu4+'' -like charge fluctuations. These charge transfer excitations (excitons) thus lead to strong polarization effects in these poorly screened (highly ionic) materials and induce attractive interactions among the 2D electrons. Thus, these interactions via exchange of excitons enhance the electron pairing and serve to enhance the TC proposed for the quasi-2D superconductors.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.340238
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  • 16
    Electronic Resource
    Electronic Resource
    Strongly enhanced 2D magnetism at surfaces and interfaces (invited) (1987)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 61 (1987), S. 3356-3361 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The study of magnetism in low-dimensional systems has entered a new phase thanks to (i) the advent of sophisticated synthesis and characterization techniques and (ii) the development of highly precise theoretical methods. We describe recent developments and applications of an all-electron total energy local spin density approach for determining the structural, electronic, and magnetic properties of surfaces, overlayers and interfaces, and sandwiches. Particular emphasis is placed, and results are given, on these structures involving transition metals (V, Cr, and Fe) on noble metals (Cu, Ag, and Au), simple metals (Al), and a nonmagnetic transition metal (W). Magnetic hyperfine fields are given for some Fe systems since conversion electron Mössbauer spectroscopy now permits detailed layer-by-layer tests of the theoretical predictions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.338769
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  • 17
    Electronic Resource
    Electronic Resource
    Structural and magnetic properties of Au/Pd/Au sandwiches: A total energy all-electron approach (1988)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 63 (1988), S. 3655-3656 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The possibility of magnetism induced in Pd when sandwiched between Au layers, first proposed and studied experimentally by Brodsky and Freeman, is investigated by means of highly precise all-electron total energy local spin-density calculations employing the thin-film full-potential linearized augmented plane wave (FLAPW) method. Total energy local density calculations are employed on a Au/Pd/Au sandwich with three Pd layers to obtain the structural properties and five Pd layers to obtain the magnetic properties of an Au/Pd/Au sandwich. Detailed results are obtained with spin polarized calculations for the Pd lattice constant stretched taking into account (i) the misfit between the lattice constants of Au and Pd and (ii) proximity effects in a self-consistent way. The magnetic moment of the center Pd layer is found to be 0.02μB which is consistent with the experiment of Brodsky. A negligible magnetic moment for the interface Pd layers is obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.340674
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  • 18
    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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  • 19
    Electronic Resource
    Electronic Resource
    Theoretical determination of surface magnetism (invited) (1985)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 57 (1985), S. 3641-3645 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The theoretical determination of the magnetic structure of surfaces within the (local) spin-density formalism is briefly described. The feasibility of using such methods for determining delicate magnetic quantities is illustrated by calculation of (1) the Knight shift of the paramagnetic Pt(001) surface, (2) the magnetization of the clean and Ag-covered Fe(001) surface, and (3) the effect of a p(1×1) H overlayer on the magnetization of a Ni(001) surface. These results demonstrate that it is possible not only to make quantitative predictions for real systems, but more importantly, to gain insight into the underlying physics at surfaces.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.335029
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  • 20
    Electronic Resource
    Electronic Resource
    Induced magnetism of 4d transition metals: Rh and Ru/Fe(001) overlayers and sandwiches : The 41st annual conference on magnetism and magnetic materials (1997)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 81 (1997), S. 3890-3892 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The structural, electronic, and magnetic properties of mono and bilayer Rh and Ru transition metals deposited on a Fe(001) substrate or sandwiched by an additional Fe layer have been determined by using the highly precise local density full-potential linearized augmented plane-wave method. Significantly, the atomic force determinations demonstrate that a large interfacial relaxation plays an important role in their electronic and magnetic properties. Both mono and bilayer Ru and Rh in the systems considered are found to be able to retain large spin magnetic moments. The ground state of bilayer Rh is found to have its moments coupled antiferromagnetically. In good agreement with x-ray magnetic circular dichroism (MCD) measurements, the deposition of Rh layers on Fe(001) is found to enhance the Fe spin magnetic moments in the interface. Calculated values of the spin and orbital parts of the magnetic moments and the MCD spectra are presented, and the role of overlayer-substrate hybridization is discussed. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.365058
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