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  • 1
    Electronic Resource
    Electronic Resource
    Applications of the NRL tight-binding method to magnetic systems (2001)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 89 (2001), S. 6880-6882 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The NRL developed tight-binding method has been very successful in describing the properties of nonmagnetic elemental metals and semiconductors with accuracy comparable to first-principles methods. In this article we discuss extensions of the method to magnetic systems. We first show that the method correctly predicts equilibrium ground state structures, elastic constants, and phonon frequencies in ferromagnetic iron. We also show how the magnetic calculations can be extended to noncollinear systems, focusing on the electronic behavior of iron. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1356031
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  • 2
    Electronic Resource
    Electronic Resource
    Stabilization of itinerant (band) magnetism in FeAl by Ga substitution for Al (2001)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 89 (2001), S. 6889-6891 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Band structure calculations of FeGa1−xAlx have been performed, to further investigate the stability of ferromagnetism in FeAl. The Stoner parameter increases by about 20% at the FeGa end. This is also confirmed by our spin-polarized calculations. We conclude that Ga substitution for Al is likely to stabilize the elusive (or illusive) ferromagnetic state in FeAl. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1357838
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  • 3
    Electronic Resource
    Electronic Resource
    Predictions of magnetism in transition metal aluminides (2000)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 87 (2000), S. 5872-5874 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The Stoner Model has been used to investigate the stability of ferromagnetism in FeAl and the analogous series 3d transition metal aluminide compounds. Stoner factors, N(EF)I, were calculated from augmented plane wave (APW) electronic structure calculations based on local density approximation (LDA), using the Janak formalism. The Stoner criteria [N(EF)I〉1] predicts ferromagnetism in FeAl for lattice parameters larger than 5.44 a.u., which is less than the experimental lattice constant of 5.50 a.u., but greater than the APW–LDA minimum energy lattice constant. The Stoner factors for ordered transition metal aluminides in the B2 (CsCl) structure agree reasonably well with those calculated using a rigid band approach, starting from FeAl and shifting EF to simulate the remainder of the series. These Stoner factors predict ferromagnetism for CrAl and MnAl and, assuming the rigid band approximation, for FeAl alloyed with Cr and Mn to the level of Fe0.8Cr0.2Al and Fe0.6Mn0.4Al.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.372551
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  • 4
    Electronic Resource
    Electronic Resource
    Electronic structure and magnetic effects at the ideal (110) Fe/Ge interface (1987)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 61 (1987), S. 3735-3737 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Ge and bcc Fe are well lattice matched, and therefore present an excellent prototype system to study magnetic effects at a metal/semiconductor interface. We study the electronic structure of the (110) Fe/Ge interface using a superlattice geometry and a parametrized tight-binding approach. We find that seven layers of Fe and 11 layers of Ge are necessary to identify unambiguously the interface bands in this system. The Fe minority-spin projected band structure has a large gap around the M¯ point (corner of the two-dimensional Brillouin zone) which spans the fundamental gap in Ge. We find four distinct interface bands which lie in this mutual gap and a corresponding large density of states at the Fermi level. For the majority-spin electrons we also find a large density of interface resonances just above the Fermi level which are strongly localized on the Ge atoms at the interface. These results are consistent with the very reactive nature of this interface seen in experimental studies.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.338674
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  • 5
    Electronic Resource
    Electronic Resource
    Stoner excitations in bcc Co (invited) (1988)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 64 (1988), S. 5921-5926 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Multiple structures in the spin-polarized electron energy loss spectra for thin films of bcc Co epitaxially grown on GaAs(110) are observed. Analyzing the specular beam (near-zero momentum transfer) for an incident polarized electron beam, three sharp loss features are observed at 1.6, 2.9, and 4.4 eV loss energy. These loss features are shown to be due only to incident minority-spin electrons. This is the first observation of multiple structures in the Stoner (spin-flip) loss spectrum. A theoretical Stoner density of states (DOS) and spin-nonflip transition DOS derived from band-structure calculations for bcc Co show excellent agreement with the measured energy positions and peak widths of the loss features. Further comparison between the two calculated transition DOS and the experimentally measured spectra allows for identification of the loss mechanisms associated with the three loss structures as spin-flip (Stoner) or spin-nonflip.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.342175
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  • 6
    Electronic Resource
    Electronic Resource
    Stoner theory of magnetic structure of alternate cubic phases of transition metals (1988)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 63 (1988), S. 4060-4062 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Epitaxial growth of bcc Co on a (110) GaAs substrate has demonstrated the feasibility of producing thin films of transition metals with structures not usually stable at room temperature and pressure. Thus an entirely new group of magnetic materials may be possible with interesting and perhaps significant magnetic properties. In this paper the simple Stoner theory of ferromagnetism is employed, with exchange-correlation parameters obtained from Janak's work and density of states at the Fermi level determined from self-consistent, paramagnetic energy-band calculations. The theory is applied to each of the 3d and 4d transition metals in both fcc and bcc phases. Ferromagnetism is obtained for bcc Fe, Co, and Mn and fcc Co and Ni, and strongly enhanced paramagnetism for bcc Sc, Ni, and Y and fcc Sc, Fe, and Pd. Comparisons are made with predictions of total energy and enhanced magnetic susceptibility calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.340547
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  • 7
    Electronic Resource
    Electronic Resource
    Calculation of the Compton profiles of vanadium, niobium and their dihydrides (1987)
    Springer
    The European physical journal 65 (1987), S. 453-464 
    Details
    ISSN: 1434-6036
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We have calculated the Compton profiles of V, Nb, VH2 and NbH2 using the self-consistent augmented plane wave (APW) method within the local-density approximation of Hedin-Lundqvist. The results are compared with other theoretical works and available experiments. In going from the pure metals to the metal dihydrides we observe significant changes in the directional Compton profiles due to their different band structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01303767
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  • 8
    Electronic Resource
    Electronic Resource
    Electron-phonon coupling in A3C60: Contributions from intermolecular modes (1994)
    Springer
    Journal of superconductivity 7 (1994), S. 651-655 
    Details
    ISSN: 1572-9605
    Keywords: Tight-binding ; electron-phonon coupling ; fulleride
    Source: Springer Online Journal Archives 1860-2000
    Topics: Electrical Engineering, Measurement and Control Technology , Physics
    Notes: Abstract An accurate tight-binding fit to the full valence-conduction band region in K3C60 is used to generate deformation potentials for several phonon modes, including the optic intermolecular vibrations and librations that have not been investigated previously. The resulting electron-phonon coupling constants indicate coupling that is likely to be crucial in understanding electronic transport in the fullerides, and will provide contributions to superconducting pairing. Results for the intramolecularA g (2) “pentagonal pinch” mode suggests nonadiabatic behavior for this (and possibly other) very high frequency modes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00728479
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  • 9
    Electronic Resource
    Electronic Resource
    Evaluation of the electron-phonon interaction and transition temperature in the oxide superconductors (1989)
    Springer
    Journal of superconductivity 2 (1989), S. 317-321 
    Details
    ISSN: 1572-9605
    Keywords: oxide superconductors ; electron-phonon interaction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Electrical Engineering, Measurement and Control Technology , Physics
    Notes: Abstract The Allen-Dynes equation applicable to the oxide superconductors is studied, which shows that for moderate values of the electron-phonon coupling constant the superconducting transition temperature is found in the range of 100 K. This result is based on an approximate evaluation of large values of the McMillan-Hopfield parameter and evidence from frozen-phonon calculations that strong ionic character in the copper oxide superconductors invalidates the rigid muffintin approximation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00617882
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  • 10
    Electronic Resource
    Electronic Resource
    Band structure and electron-phonon interaction of LaAgO3 (1988)
    Springer
    Journal of superconductivity 1 (1988), S. 175-180 
    Details
    ISSN: 1572-9605
    Keywords: band structure ; electron-phonon interaction ; superconductivity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Electrical Engineering, Measurement and Control Technology , Physics
    Notes: Abstract A comparison is made between the band structure of LaAgO3 and LaCuO3, which is the cubic counterpart of the high-T c superconducting oxides. The electron-phonon parameterη is also calculated and is found to be larger for Ag and O in LaAgO3 than for Cu and O in LaCuO3.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00617661
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