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  • 1
    Electronic Resource
    Electronic Resource
    Electronic properties of palladium ternary hydrides A2PdH2 (A = lithium, sodium) (1992)
    s.l. : American Chemical Society
    Inorganic chemistry 31 (1992), S. 4737-4739 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00049a005
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  • 2
    Electronic Resource
    Electronic Resource
    Band calculation of antiferromagnetic ground state of K2NiF4 (1992)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 72 (1992), S. 4480-4482 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The electronic structure of K2NiF4 is calculated with ab initio, full potential and spin polarized pseudofunction energy band method. The bands are flat and have the indirect band gap of 0.7 eV between the occupied valence bands and empty conduction bands. The band gap is strongly influenced by the existence of [NiF6] crystal field and antiferromagnetic exchange interaction. Charge density plots show an anisotropic bonding between Ni and F in the basal plane and along the apical direction. Spin density plots exhibit an antiferromagnetic ordering with large localized moments on the Ni sites. However, a small fluctuation of net spin density is observed at the F sites. The computed optical conductivity is rather unremarkable with very small optically active structure. The salient features of our results are consistent with experimental observations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.352182
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  • 3
    Electronic Resource
    Electronic Resource
    Electronic structures of BaB2O4 and LiB3O5 (1993)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 73 (1993), S. 4101-4103 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The electronic bands of BaB2O4 (BBO) and LiB3O5 (LBO) have been computed from first principles using the ab initio pseudofunction method. Optical conductivities and densities of states in good agreement with optical measurements and x-ray photoemission are obtained. The gap in BBO results from the borate group to the Ba. In LBO, the gap is from a fourfold coordinated borate to a threefold coordinated borate. This suggests that cluster calculations based on the borate groups alone is a reasonable approximation for LBO, but not for BBO.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.352841
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  • 4
    Electronic Resource
    Electronic Resource
    Cu deposition on Al2O3 and AlN surfaces: Electronic structure and bonding (1987)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 62 (1987), S. 2286-2289 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: We report a photoelectron spectroscopy study of the interaction of copper with Al2O3 and AlN model systems processed under ultrahigh vacuum conditions and compared the intrinsic electronic interactions between the two cases. The evolution of the electronic structure and bonding of Cu to AlN has been further studied using ab initio total energy pseudofunction techniques.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.339485
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  • 5
    Electronic Resource
    Electronic Resource
    Chemisorptive bonding of carbon monoxide on nickel (001): Formulation and application of a new pseudofunctional electron muffin tin approach (1986)
    Springer
    Applied physics 41 (1986), S. 61-73 
    Details
    ISSN: 1432-0630
    Keywords: 68.20.+t ; 73.20 Hb ; 73.20 ty
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The nature of chemisorptive bonding of carbon monoxide on single-crystal transition metal surfaces, particularly Ni(001) and Fe(110) is reviewed in terms of valence-level shifts in photoemission, characteristic stretching frequencies, two-dimensional electron-band structure and adsorbate-site location. The experimentally determined data for many of these parameters are critically compared to a first-principle, total-energy slab-calculation approach developed by the writers called the pseudo-functional (PSF) method and conclusions made on the microscopic parameters for CO chemisorption and chemical-bond formation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00618534
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  • 6
    Electronic Resource
    Electronic Resource
    Calculation of local insulating structure of CaCuO2 with interplanar oxygen defects (1992)
    Springer
    Applied physics 55 (1992), S. 508-513 
    Details
    ISSN: 1432-0630
    Keywords: 74.60
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The electronic band structures of CaCuO2 with various planar structures have been computed with the spin polarized, full potential pseudofunction method. The perfect tetragonal structure has metallic bands. If the CuO plane is puckered as proposed on the basis of pulsed neutron experiments, a semi-metallic-like behavior is found. When some of the oxygen atoms are moved from the basal plane into interplanar sites that are coplanar with Ca, an insulating ground state is obtained with antiferromagnetic moments of 0.21 μ B . Around this interplanar oxygen defect site, the charge and magnetic moment distributions resemble those of a CuO chain structure with strong coupling to Cu atoms from different basal planes. Small displacements of defect oxygens at interplanar sites along the CaO planar directions produces large changes in band shape near E F , suggesting strong electron-lattice coupling. The coupling is much weaker for displacements of O atoms within the CuO basal plane. Such interplanar defects could occur in superconducting cuprates and thus create small insulating regions for the pinning of magnetic flux lines.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00331664
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