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  • 1
    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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  • 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
    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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  • 4
    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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  • 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 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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  • 7
    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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  • 8
    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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  • 9
    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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  • 10
    Electronic Resource
    Electronic Resource
    First-principles calculations for the structural and magnetic properties of ordered NiFe(001) thin films with and without a Ta overlayer (2000)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 87 (2000), S. 5735-5737 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The first-principles calculations within the local density approximation using the full potential linearized augmented plane wave (FLAPW) method were performed to investigate the structural and magnetic properties of the Ta/NiFe interface for both clean NixFe1−x (001) thin films and with a Ta overlayer. To study the composition dependence, we adopted x=0.5 (L10 structure with either Fe or Ni layers on the surface) and 0.75 (L12 structure with mixed Fe-Ni layers or with Ni on the surface). The equilibrium overlayer/substrate distance and the preferred site position of Ta were obtained by structural optimization employing atomic-force calculations and total energy comparisons for several possible adsorption sites of Ta. By comparing with results for the clean surface of five-layer NixFe1−x (001) films, we found that Ta has a significant detrimental effect on the magnetic properties of NiFe with its induced magnetic moment coupled ferro- or antiferro-magnetically with the substrate depending sensitively on the surface layer. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.372505
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