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  • 1
    Electronic Resource
    Electronic Resource
    Electronic properties of K doped Na-formed Linde type A zeolite (1998)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 84 (1998), S. 3671-3675 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The electronic properties of potassium adsorbed sodium form zeolite Linde type A (LTA) were studied by using the first-principles tight-binding linear muffin-tin orbitals band method. Two adsorption systems were considered. For the two adsorption systems 6 or 22 potassium atoms were incorporated into the Na-formed zeolite LTA in which 18 sodium atoms are contained per unit cell. For the first adsorption system, which was a lowly doped system, a direct band gap about 2.3 eV was obtained. The calculated band gap is in good agreement with experimental absorption spectra. The charge densities of the system were distributed mainly around the walls of the zeolite framework. An obvious chemical shift (1.8 eV) between Na located at different sites in zeolitic cages was found. For the other adsorption system, which was a highly doped system, the Fermi level was found in the conduction bands and might lead to an insulator-metal transition. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.368543
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  • 2
    Electronic Resource
    Electronic Resource
    Relaxations of nonpolar zinc blende (110) surface of GaN, AlN, and BN (1998)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 84 (1998), S. 1977-1980 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The relaxations of zinc blende GaN, AlN, and BN (110) surfaces have been studied systematically by ab initio total energy calculations. We find that the surface rotation angle of GaN(110) is larger than that of AlN(110) and the surface bond contraction of GaN(110) is smaller than that of AlN(110). The surface relaxations of GaN(110) and AlN(110) could be understood by electrostatic attraction between anion and cation. The BN(110) surface shows the largest surface rotation angle and surface bond contraction and this behavior could be explained by the covalent and double bonding characters between boron and nitrogen atoms. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.368330
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