Browsing by Subject "Phonon softening"

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    Isotope Effect and Phonon Softening in Superconducting Borocarbides and Boronitrides
    (1998) Hakioǧlu, Tuğrul; Ivanov, V. A.
    The isotope effect in the recently disvovered class o superconductors LuNi2B2C and La3Ni2B2N3 is investigated in the context of electron-squezed phonon interaction renormalizing the Ni-d electron-electron correlations. Squeezed phonon mode originates from the anharmonic character of the tetragonal Ni-B structure and is polarized in the vortical direction to the Ni layers. The isotope effect arises as a result of the zero point motion of the Ni-Ni d-electron hopping amplitude dominantly due to this vertical phonon mode. Within this model the isotope exponent is calculated to be αB ≤ 0.20 as compared to the recently found experimental value αexp B=0.27∓0.10. Finally, the phonon frequency softening predicted by our model eletron-phonon interaction is discussed within the context of recent experiments on the relevant boron A1g softening.
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    Lattice dynamics and elastic properties of lanthanum monopnictides
    (2008) Gökoǧlu G.; Erkişi, A.
    In this study, first principles calculation results of the second order elastic constants and lattice dynamics of two lanthanum monopnictides, LaN and LaBi, which crystallize in rock-salt structure (B1 phase), are presented. Calculations were based on plane wave basis sets and pseudopotential methods in the framework of Density Functional Theory (DFT) with generalized gradient approximation. Elastic constants are calculated by tetragonal and orthorhombic distortions on cubic structure. Phonon dispersion spectra was constructed in the linear response approach of the Density Functional Perturbation Theory (DFPT). The complete phonon softening with negative frequencies and large elastic anisotropy were observed for LaN single crystal as a sign of the structural instability. The phonon dispersion curve for LaBi is typical for lanthanum monopnictides and does not show any anomalous physical property. The calculated structural quantities for both LaN and LaBi systems agree well with the available experimental and theoretical data. © 2008 Elsevier Ltd. All rights reserved.