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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 11127-11133 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The atomic structures and electronic properties of small TiN (N=2–10) clusters have been studied by using the density-functional theory with a local spin density approximation. We find that the inner-shells (3s3p) of the titanium atom plays an important role in the formation of the small clusters. We have obtained the ground state of titanium clusters, Ti7 is found to be a magic cluster, which is in good agreement with the experimental results. Starting with Ti8 cluster some features of the electronic structure of the titanium bulk have been developed. The ionization potentials and magnetic moments for these small titanium clusters are also presented. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 63 (1988), S. 5794-5804 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Using self-consistent electronic structure calculations we contrast the energy levels of the ultrathin (GaAs)n(AlAs)n [001] superlattices (n=1,2) with those of the disordered Ga0.5Al0.5As alloy and a long period (n→∞) superlattice. Conventional Kronig–Penney and effective mass models suggest that, because of the relatively light electron effective masses and small barrier heights, only delocalized superlattice conduction states would exist in the n=1 limit. We find a number of such conventional "averaging states'' (delocalized on both sublattices). In addition, we also find states localized on a single sublattice. For small n's, the latter are divided into two classes: (i) "repelling states'' (distinct alloy states which fold in the superlattice into states of identical symmetry, which, in turn, repel each other and tend to localize), and (ii) "segregating states'' (a pair of localized states Ψα and Ψβ, where symmetry compels Ψα to have a vanishing angular momentum component l on a subset α of unit cell atoms, whereas the complementary state Ψβ is localized on the other atoms β. These states are split by the potential difference Vβl −Vαl). We analyze new luminescence, reflectance, and Raman data in light of our theoretical model. Studies of the II-VI superlattices (CdTe)1(HgTe)1 shows similar behavior.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 77 (2000), S. 1461-1463 
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: We report direct observation of the existence of buried thin wurtzite CdTe layers in nominally pure zinc-blende CdTe thin films using high-resolution transmission electron microscopy. The formation of the buried wurtzite layers is a result of the formation of high density of planar defects in the zinc-blende films—the wurtzite layers are formed by closely spaced lamellar twins. First-principles calculations reveal that the presence of the buried wurtzite layers may be responsible for the poor electrical properties of the polycrystalline zinc-blende CdTe films. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 52 (1988), S. 311-313 
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: It is shown how the recently predicted and subsequently observed spontaneous long-range ordering of pseudobinary A0.5B0.5C isovalent semiconductor alloys into the (AC)1(BC)1 superlattice structure (a CuAuI-type crystal) gives rise to characteristic changes in the optical and photoemission spectra. We predict new direct transitions and substantial splittings of transitions absent in the disordered alloy.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 61 (1992), S. 2932-2934 
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A new process which enables fast bulk synthesis of CaxY1−xBa2Cu4Oy (x=0, 0.1) (the 124 compound) has been developed. This process involves calcination of a reactant mixture containing CaxY1−xBa2Cu3Ox (the 123 compound) and CuO in a 1:1 ratio with silver under conditions where 124 is a stable phase and where melting of silver takes place. The calculation time required for complete 124 formation can be reduced, for example, to less than 10 h with an addition of 20% (by weight) silver. Energy dispersive x-ray spectroscopy and x-ray diffraction analyses indicate no substitution of Ag within the 124 structure. The synthesized bulks contain 124 grains and Ag aggregates and show Tc(onset) of 80 K and Tc(zero) of 78 K for the pure 124 and those of 87 and 80 K for the Ca-doped (x=0.1) one. The phase diagram showing the dependence of the acceleration effect on temperature and oxygen pressure is established.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 56 (1990), S. 662-664 
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Either spontaneous or artificial ordering of semiconductor alloys into CuAu-like, chalcopyrite, or CuPt-like structures is predicted to be accompanied by a reduction in the direct band gaps relative to the average over the binaries. In this letter calculated results are presented for seven III-V and II-VI alloys. We identify the mechanism for this band-gap narrowing as band folding followed by repulsion between the folded states. The latter is coupled by the non-zinc-blende component of the superlattice potential. The same physical mechanism (but to a different extent) is responsible for gap bowing in disordered alloys.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 70 (1997), S. 3558-3560 
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The importance of atomic relaxations, chemical disorder, and epitaxial constraints on the band gap of random, anion-mixed nitride alloys GaPN and GaAsN have been investigated, via pseudopotentials calculation. It has been demonstrated that simple approximations such as the virtual crystal approximation, or the use of high-symmetry ordered structure to mimic a random alloy, or the neglect of atomic displacements, are inadequate. It is found that a fully relaxed, large supercell calculation reproduces well the experimental band gaps of GaPN and GaAsN films. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 56 (1990), S. 731-733 
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A thermodynamic first-principles theory of stability, including charge transfer, elastic forces, and atomic relaxations reveals the physical origins of stable and metastable ordering in bulk and epitaxial semiconductor alloys and superlattices.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Amsterdam : Elsevier
    Journal of Crystal Growth 86 (1990), S. 1-7 
    ISSN: 0022-0248
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Amsterdam : Elsevier
    Journal of Computational Physics 69 (1987), S. 471-481 
    ISSN: 0021-9991
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Computer Science , Physics
    Type of Medium: Electronic Resource
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