Search results for "Debye–Waller factor"
showing 5 items of 5 documents
Dynamic anomaly in the glass transition region of orthoterphenyl
1991
We report on incoherent and coherent neutron scattering results in the supercooled liquid and the glassy regime of the van der Waals fluido-terphenyl using the backscattering and spin echo technique, respectively. A critical comparison of both techniques is presented. The data are analysed in the time domain assuming that microscopic correlation times (τ) scale with the viscosity η according to τ(T)∼η(T)/T. With this assumption we obtain an agreement with several predictions of mode coupling theory: the existence of a critical temperatureT c is shown, independently for both incoherent and coherent data, by a cusp in the temperature dependence of the Debye-Waller factorf Q (T). BelowT c fQ(T…
The debye-waller factor in spincrossover molecular crystals: a mössbauer study on [FexZn1−x(ptz)6](BF4)2
1995
In a first approximation the Debye-Waller factor (DWF) of molecular crystals is factorized into a molecular and a lattice part:f=f m f l. In the case of spincrossover compounds there is the unique possibility to measure differences of both parts in the two spin states by switching the spin states with the LIESST effect. Measurements of the DWF depending on temperature, γ-ray direction and spin state were performed with57Fe-Mossbauer spectroscopy on three single crystals (R¯3) of the spincrossover system [FexZn1−x(ptz)6](BF4)2 (ptz=1-propyltetrazole), a concentrated sample withx=1 and diluted ones withx=0.30 andx=0.005. The DWF decreases from 10 to 300 K by a factor of ∼ 100 and its anisotro…
Dynamic anomalies at the glass transition of organic van der Waals liquids
1993
Abstract The paper discusses the question of whether there is a characteristic temperature T c above the calorimetric glass transition temperature T g . Mode-coupling theory (MCT) predicts a crossover from liquid- to solid-like dynamics at T c . Neutron scattering and gradient NMR experiments have been carried out to test MCT using the molecular van der Waals liquid ortho -terphenyl as a model system. A significant anomaly of the Debye—Waller factor and a “decoupling” of self-diffusion from viscosity support the MCT predictions. A critical discussion of the relevance of such tests and of the limitations of neutron scattering is presented.
Debye-Waller factor in the spin crossover complex Fe(ppi)2(NCS)2
1997
Abstract Mossbauer spectroscopy and magnetic susceptibility measurements for the complex Fe(ppi) 2 (NCS) 2 in the temperature range 11–300 K indicate that the spin transition of this compound is incomplete until 11 K. The similar Debye-Waller factors in high spin (HS) and low spin (LS) states is shown by the comparison of the HS fractions from the two different methods. The Debye temperature of the compound was calculated from the defined Debye-Waller factors obtained from Mossbauer measurement at each experimental temperature and was found to depend on the temperature as well as on the HS fraction. The modification of the Debye-Waller factors in the HS and LS states for the HS fraction fro…
Electron–phonon effects on the direct band gap in semiconductors: LCAO calculations
2002
Abstract Using a perturbative treatment of the electron–phonon interaction, we have studied the effect of phonons on the direct band gap of conventional semiconductors. Our calculations are performed in the framework of the tight-binding linear combination of atomic orbitals (LCAO) approach. Within this scheme we have calculated the temperature and isotopic mass dependence of the lowest direct band gap of several semiconductors with diamond and zincblende structure. Our results reproduce the overall trend of available experimental data for the band gap as a function of temperature, as well as give correctly the mass dependence of the band gap on isotopic. A calculation of conduction band in…