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Register a new userVibrational Modes in LiBC: Theory Compared with Experiment
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The search for other superconductors in the MgB2 class currently is focussed on Li{1-x}BC, which when hole-doped (concentration x) should be a metal with the potential to be a better superconductor than MgB2. Here we present the calculated phonon spectrum of the parent semiconductor LiBC. The calculated Raman-active modes are in excellent agreement with a recent observation, and comparison of calculated IR-active modes with a recent report provides a prediction of the LO--TO splitting for these four modes, which is small for the B-C bond stretching mode at ~1200 cm^{-1}, but large for clearly resolved modes at 540 cm^{-1} and 620 cm^{-1}.
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We numerically study the evolution of the vibrational density of states $D(omega)$ of zero-temperature glasses when their kinetic stability is varied over an extremely broad range, ranging from poorly annealed glasses obtained by instantaneous quenches from above the onset temperature, to ultrastable glasses obtained by quenching systems thermalised below the experimental glass temperature. The low-frequency part of the density of states splits between extended and quasi-localized modes. Extended modes exhibit a boson peak crossing over to Debye behaviour ($D(omega) sim omega^2$) at low-frequency, with a strong correlation between the two regimes. Quasi-localized modes instead obey $D(omega) sim omega^4$, irrespective of the glass stability. However, the prefactor of this quartic law becomes smaller in more stable glasses, and the corresponding modes become more localized and sparser. Our work is the first numerical observation of quasi-localized modes in a regime relevant to experiments, and it establishes a direct connection between glass stability and soft vibrational motion in amorphous solids.
Amorphous solids or glasses are known to exhibit stretched-exponential decay over broad time intervals in several of their macroscopic observables: intermediate scattering function, dielectric relaxation modulus, time-elastic modulus etc. This behaviour is prominent especially near the glass transition. In this Letter we show, on the example of dielectric relaxation, that stretched-exponential relaxation is intimately related to the peculiar lattice dynamics of glasses. By reformulating the Lorentz model of dielectric matter in a more general form, we express the dielectric response as a function of the vibrational density of states (DOS) for a random assembly of spherical particles interacting harmonically with their nearest-neighbours. Surprisingly we find that near the glass transition for this system (which coincides with the Maxwell rigidity transition), the dielectric relaxation is perfectly consistent with stretched-exponential behaviour with Kohlrausch exponents $0.56 < beta < 0.65$, which is the range where exponents are measured in most experimental systems. Crucially, the root cause of stretched-exponential relaxation can be traced back to soft modes (boson-peak) in the DOS.
We use a microscopically motivated Generalized Langevin Equation (GLE) approach to link the vibrational density of states (VDOS) to the dielectric response of orientational glasses (OGs). The dielectric function calculated based on the GLE is compared with experimental data for the paradigmatic case of two OGs: Freon 112 and Freon 113, around and just above $T_g$. The memory function is related to the integral of the VDOS times a spectral coupling function $gamma(omega_p)$, which tells the degree of dynamical coupling between molecular degrees of freedom at different eigenfrequencies. The comparative analysis of the two Freons reveals that the appearance of a secondary $beta$ relaxation in Freon 112 is due to cooperative dynamical coupling in the regime of mesoscopic motions caused by stronger anharmonicity (absent in Freon 113), and is associated with comparatively lower boson peak in the VDOS. The proposed framework brings together all the key aspects of glassy physics (VDOS with boson peak, dynamical heterogeneity, dissipation, anharmonicity) into a single model.
The polarized Raman spectra from ab and ac surfaces of single crystal NaxCoO2 (x~0.7), parent compound of recently discovered superconductor NaxCoO2.yH2O, are reported and discussed. The crystals were hexagon platelets of typical size 3x3x0.1 mm. Three of the five (A1g+E1g+3E2g) Raman active phonons were unambiguously identified at 458 (E1g), 494(E2g) and 574 (A1g) cm-1. The spectra from ab and ac surfaces differ significantly and provide evidence that within hours after preparation the ac surface, unlike the ab one, is strongly disordered. Within several days the disorder extends over the ab surface too.
The temperature and magnetic field dependence of the specific heat cp(T,H) in the superconducting mixed state as well as the upper critical field Hc2(T) have been measured for polycrystalline Y_xLu_{1-x}Ni_2B_2C and Y(Ni_{1-y}Pt_y)_2B_2C samples. The linear-in-T electronic specific heat contribution gamma(H)T exhibits significant deviations from the usual linear-in-H law for all x and y the transition metal site (T) resulting in a disorder dependent negative curvature of gamma(H). The deviations from that linear behaviour of our unsubstituted samples are the largest reported so far for any superconductor. The H_c2(T) data point to the quasi-clean limit for (Y,Lu)-substitutions and to a transition to the quasi-dirty limit for (Ni,Pt)-substitutions. The gamma(H) dependence is discussed in the unitary d-wave as well as in the quasi-clean s-wave limits. From a consideration of gamma(H) data only, d-wave pairing cannot be ruled out.
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