Search results for "Debye"
showing 10 items of 78 documents
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…
Charged colloidal particles in a charged wedge: do they go in or out?
2008
Using real-space microscopy experiments, theory and computer simulation, we study the behaviour of highly charged colloidal particles which are confined between two highly charged plates forming a wedge geometry. Under low salt conditions it is experimentally observed that colloidal particles accumulate in the cusp of a wedge to form dense fluid or crystalline ordered structures. This behaviour is found for various cell geometries, salt concentrations and gravitational strengths, and even stays stable when additional convection is present in the system. An effort is made to understand this effect qualitatively on the basis of linear screening theory. For a single macro-ion, linear screening…
Average Structure vs. Real Structure: Molecular Dynamics Studies of Silica
2003
The microscopic structure of a crystal and thermal fluctuations of the atoms constituting the crystal are intimately connected with the macroscopic elastic properties including mechanical stability. In some cases, however, the picture is more complex than that which is drawn in text books on solid state physics. (i) The instantaneous microscopic structure can deviate in a non-Gaussian way from the average structure even when domain disorder and/or crystal defects are absent. Quasi harmonic approximations may then turn out to be meaningless. (ii) The crystal is subject to external pressures that are sufficiently large in order to render the definition of elastic constants non unique. These t…
Magnetization and61Ni Mössbauer effect study of the ternary arsenide CrNiAs
2008
The results of x-ray diffraction, dc magnetization, and 61Ni M?ssbauer spectroscopy studies of the ternary arsenide CrNiAs are reported. This compound crystallizes in the orthorhombic Fe2P-type structure (space group ) with the lattice parameters a = 6.1128(2)?? and c = 3.6585(1)??. CrNiAs is a mean-field ferromagnet with Curie temperature TC = 171.9(1)?K and the critical exponents ? = 0.514(18), ? = 1.010(16), and ? = 2.922(10). The temperature dependence of the magnetic susceptibility above TC follows the modified Curie?Weiss law with a paramagnetic Curie temperature of 176.0(3)?K and effective magnetic moment per transition metal atom of 2.42(1)??B. The magnetic moment per formula unit a…
The Influence of the Fir Absorption on the Dielectric Behaviour of Rigid Polar Molecules in Very Dilute Solutions
1974
In view of the FIR absorption the dielectric loss of ten polar molecules — with different volume between furan and 4-bromobiphenyl — has been measured in very dilute solutions at 11 fixed frequencies over an extended range from 0.3 to 300 GHz. Solvents are heptane, cyclohexane, mesitylene, and decalin. For these rigid polar molecules a second high frequency absorption region with time constants of 1–3 ps can be separated from the predominant Debye absorption. This additional absorption decreases with increasing Debye relaxation time. Various molecular motions contributing to this absorption are discussed.
Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ra…
2017
The solid-state structure of star-shaped 2,4,6-tris{(E)-2-[4-(dimethylamino)-phenyl]ethenyl}-1,3,5-triazine is determined from a powder sample by exploiting the respective strengths of single-crystal three-dimensional electron diffraction and powder X-ray diffraction data. The unit-cell parameters were determined from single crystal electron diffraction data. Using this information, the powder X-ray diffraction data were indexed, and the crystal structure was determined from the powder diffraction profile. The compound crystallizes in a noncentrosymmetric space group,P212121. The molecular conformation in the crystal structure was used to calculate the molecular dipole moment of 3.22 Debye,…
Crossing the boundary between face-centred cubic and hexagonal close packed: the structure of nanosized cobalt is unraveled by a model accounting for…
2014
The properties of nanostructured cobalt in the fields of magnetic, catalytic and biomaterials depend critically on Co close packing. This paper reports a structural analysis of nanosized cobalt based on the whole X-ray diffraction (XRD) pattern simulation allowed by the Debye equation. The underlying structural model involves statistical sequences of cobalt layers and produces simulated XRD powder patterns bearing the concurrent signatures of hexagonal and cubic close packing (h.c.p. and f.c.c.). Shape, size distribution and distance distribution between pairs of atoms are also modelled. The simulation algorithm allows straightforward fitting to experimental data and hence the quantitative …
X-ray Studies of Debye Temperature of Some ABO 3 Perovskites
2002
Debye temperatures T D of some perovskite compounds are determined by X-ray diffraction. Correlation between T D determined at T=180 °C, mean square displacements of atoms, quasi-elastic coupling, and melting temperature of the perovskite compounds is analysed.
Three-dimensional behavior of apodized nontelecentric focusing systems.
2002
The scalar field in the focal volume of nontelecentric apodized focusing systems cannot be accurately described by the Debye integral representation. By use of the Fresnel–Kirchhoff diffraction formula it is found that, if the aperture stop is axially displaced, the focal-volume structure is tuned. We analyze the influence of the apodizing function and find that, whereas axially superresolving pupil filters are highly sensitive to the focal-volume reshaping effect, axially apodizing filters are more inclined to the focal-shift effect.