Browsing by Subject "Molecular-dynamics"

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    Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations
    (Springer Berlin Heidelberg, 2014) Koc, H.; Ozisik, H.; Deligoz, E.; Mamedov, A. M.; Özbay, Ekmel
    The structural, mechanical, electronic, and optical properties of orthorhombic Bi2S3 and Bi2Se3 compounds have been investigated by means of first principles calculations. The calculated lattice parameters and internal coordinates are in very good agreement with the experimental findings. The elastic constants are obtained, then the secondary results such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropy factor, and Debye temperature of polycrystalline aggregates are derived, and the relevant mechanical properties are also discussed. Furthermore, the band structures and optical properties such as real and imaginary parts of dielectric functions, energy-loss function, the effective number of valance electrons, and the effective optical dielectric constant have been computed. We also calculated some non-linearities for Bi2S3 and Bi2Se3 (tensors of elasto-optical coefficients) under pressure
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    Quadrupolar spectra of nuclear spins in strained InxGa1−xAs quantum dots
    (American Physical Society, 2012) Bulutay, C.
    Self-assembled quantum dots (QDs) are born out of lattice mismatched ingredients where strain plays an indispensable role. Through the electric quadrupolar coupling, strain affects the magnetic environment as seen by the nuclear spins. To guide prospective single-QD nuclear magnetic resonance (NMR), as well as dynamic nuclear spin polarization experiments, an atomistic insight to the strain and quadrupolar field distributions is presented. A number of implications of the structural and compositional profile of the QD have been identified. A high aspect ratio of the QD geometry enhances the quadrupolar interaction. The inclined interfaces introduce biaxiality and the tilting of the major quadrupolar principal axis away from the growth axis; the alloy mixing of gallium into the QD enhances both of these features while reducing the quadrupolar energy. Regarding the NMR spectra, both Faraday and Voigt geometries are investigated, unraveling in the first place the extend of inhomogeneous broadening and the appearance of the normally forbidden transitions. Moreover, it is shown that from the main extend of the NMR spectra the alloy mole fraction of a single QD can be inferred. By means of the element-resolved NMR intensities it is found that In nuclei has a factor of 5 dominance over those of As. In the presence of an external magnetic field, the borderlines between the quadrupolar and Zeeman regimes are extracted as 1.5 T for In and 1.1 T for As nuclei. At these values the nuclear spin depolarization rates of the respective nuclei get maximized due to the noncollinear secular hyperfine interaction with a resident electron in the QD.