Search results for "Relaxation"
showing 10 items of 1162 documents
Using Applications and Tools to Visualize ab initio Calculations Performed in VASP
2018
Visualization of the results of the ab initio calculations is important for the analysis of these results. It improves the quality of the analysis by supplementing the plain numbers received as the output of the calculations with various graphical images and facilitates the analysis of the results. In addition to that visualization helps avoiding some mistakes or inconsistencies. Various tools have been used in this work to construct the unit cell models of the calculated lattices, to check and analyze the calculated lattice structure before and after the relaxation, to plot total and difference electron charge density maps.
A fractional-order model for aging materials: An application to concrete
2018
Abstract In this paper, the hereditariness of aging materials is modeled within the framework of fractional calculus of variable order. A relevant application is made for the long-term behavior of concrete, for which the creep function is evaluated with the aid of Model B3. The corresponding relaxation function is derived through the Volterra iterated kernels and a comparison with the numerically-obtained relaxation function of Model B3 is also reported. The proposed fractional hereditary aging model (FHAM) for concretes leads to a relaxation function that fully agrees with the well-established Model B3. Furthermore, the FHAM takes full advantage of the formalism of fractional-order calculu…
Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide
2008
A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential proposed by Oeffner and Elliott (OE) [Oeffner R D and Elliott S R 1998, Phys. Rev. B, 58, 14791]. We compare our results to experiments and previous simulations. In addition, an ab initio method, the so-called Car-Parrinello Molecular Dynamics (CPMD), is applied to check the accuracy of the structural properties, as obtained by the classical MD simulations with the OE potential. As in a similar study for SiO2, the structure predicted by CPMD is only slightly softer than that resulting from the cl…
Thermal conductivity of group-IV Semiconductors from a Kinetic-Collective Model
2014
The thermal conductivity of group-IV semiconductors (silicon, germanium, diamond and grey tin) with several isotopic compositions has been calculated from a kinetic-collective model. From this approach, significantly different to Callaway-like models in its physical interpretation, the thermal conductivity expression accounts for a transition from a kinetic (individual phonon transport) to a collective (hydrodynamic phonon transport) behaviour of the phonon field. Within the model, we confirm the theoretical proportionality between the phonon–phonon relaxation times of the group-IV semiconductors. This proportionality depends on some materials properties and it allows us to predict the ther…
Time-resolved imaging of pulse-induced magnetization reversal with a microwave assist field
2015
AbstractThe reversal of the magnetization under the influence of a field pulse has been previously predicted to be an incoherent process with several competing phenomena such as domain wall relaxation, spin wave-mediated instability regions and vortex-core mediated reversal dynamics. However, there has been no study on the direct observation of the switching process with the aid of a microwave signal input. We report a time-resolved imaging study of magnetization reversal in patterned magnetic structures under the influence of a field pulse with microwave assistance. The microwave frequency is varied to demonstrate the effect of resonant microwave-assisted switching. We observe that the swi…
Temperature dependence of spin depolarization of drifting electrons in n-type GaAs bulks
2010
The influence of temperature and transport conditions on the electron spin relaxation in lightly doped n-type GaAs semiconductors is investigated. A Monte Carlo approach is used to simulate electron transport, including the evolution of spin polarization and relaxation, by taking into account intravalley and intervalley scattering phenomena of the hot electrons in the medium. Spin relaxation lengths and times are computed through the D'yakonov-Perel process, which is the more relevant spin relaxation mechanism in the regime of interest (10 < T < 300 K). The decay of the initial spin polarization of the conduction electrons is calculated as a function of the distance in the presence of…
Thermal properties in low dimensional structures below 1 K
2009
In this thesis thermal properties of low dimensional structures were experimentally studied at low temperatures with the help of tunnel junction thermometry and the Joule heating technique. The main objects of study were electron-phonon coupling in disordered thin metal films and phonon transport in suspended silicon nitride membranes. Our aim has been to clarify the effect of the phonon dimensionality, i.e. the effect of boundaries to the phonon modes and the transition from 3D to 2D phonons. The dimensionality cross over had not been observed before this work even though it is fabricationally a standard procedure to create the low dimensional environments for nanoscale applications and de…
Polaronic relaxation in perovskites
1995
We report a low-temperature loss anomaly in several oxidic perovskites such as ${\mathrm{KTaO}}_{3}$, ${\mathrm{KTaO}}_{3}$:Nb, ${\mathrm{SrTiO}}_{3}$, ${\mathrm{SrTiO}}_{3}$:Ca, ${\mathrm{PbTiO}}_{3}$:La, Cu, and ${\mathrm{BaTiO}}_{3}$:La. We show that this anomaly arises from a low-frequency dielectric relaxation. The activation energy and the relaxation time of this process are nearly the same for all the investigated perovskites disregarding their composition, texture, and ferroelectric properties. We thus ascribe the loss anomaly to the localization of polarons on residual defects. Although the dielectric losses in ${\mathrm{SrTiO}}_{3}$ and ${\mathrm{SrTiO}}_{3}$:Ca are qualitatively …
Semi-empirical supercell calculations for free- and bound-hole polarons in crystal
1997
Two different parametrizations of the semi-empirical method of the intermediate neglect of the differential overlap (INDO) are applied to the calculations of the small-radius hole polarons in the corundum crystal. The 80-atom supercell has been used for the study of the atomic and electronic structure of a free small-radius hole polaron (the self-trapped hole, STH) and a hole polaron bound by a Mg impurity (the so-called centre), respectively. Both parametrizations indicate that the two-site (quasi-molecular) configurations of both kinds of polaron have the lowest energy (which does not exclude the existence of one-site polarons also characterized by considerable relaxation energies). For c…
Slow-light soliton dynamics with relaxation
2007
We solved the problem of soliton dynamics in the presence of relaxation. We demonstrate that the spontaneous emission of atoms is strongly suppressed due to nonlinearity. The spatial shape of the soliton is well preserved.