Search results for " function"
showing 10 items of 9395 documents
Simulation of Models for Isotropic and Anisotropic Orientational Glasses
1992
“Orientational glass” behavior is found when molecular crystals are randomly diluted, and quadrupole moments get frozen by random alignment of the molecules, similar to “spin glass” behavior of randomly diluted magnets. Monte Carlo simulation of lattice models where quadrupole moments interact with nearest neighbor Gaussian coupling is a unique tool to study this behavior. The time-dependent glass order parameter exhibits anomalously slow relaxation, compatible with the Kohlrausch-Williams-Watts (KWW) stretched exponential function. Both isotropic and anisotropic models exhibit in d=2 and d=3 spatial dimensions glass transitions at zero temperature only. While the glass correlation length a…
SPATIAL MULTIFRACTALITY OF ELECTRONIC STATES AND THE METAL-INSULATOR TRANSITION IN DISORDERED SYSTEMS
1993
For the investigation of the spatial behavior of electronic wave functions in disordered systems, we employ the Anderson model of localization. The eigenstates of the corresponding Hamiltonian are calculated numerically by means of the Lanczos algorithm and are analyzed with respect to their spatial multifractal properties. We find that the wave functions show spatial multifractality for all parameter cases not too far away from the metal-insulator transition (MIT) which separates localized from extended states in this model. Exactly at the MIT, multifractality is expected to exist on all length scales larger than the lattice spacing. It is found that the corresponding singularity spectrum…
Influence of CO in the structural and electrical properties of Pt nanocontacts: comparison with H2 molecule addition.
2009
Density-functional theory is used to determine the atomic structure and the zero-bias conductance of Pt nanocontacts upon CO addition. Three stable atomic configurations of the nanocontacts, in conjunction with a statistical analysis of their electrical response, are enough to explain the main features of the experimental conductance histograms. Remarkably, the role of nonlocal effects when approaching the exchange-correlation potential within density-functional theory turns out to be crucial for CO molecular-based systems. Finally, a comparison with H(2) molecule addition on Pt nanocontacts is presented.
A Comparative Ab Initio Thermodynamic Study of Oxygen Vacancies in ZnO and SrTiO3: Emphasis on Phonon Contribution
2013
Using a hybrid Hartree–Fock (HF)-DFT method combined with LCAO basis set and periodic supercell approach, the atomic, electronic structure and phonon properties of oxygen vacancies in ZnO and SrTiO3 were calculated and compared. The important role of a ghost basis function centered at the vacant site and defect spin state for SrTiO3 is discussed. It is shown that the use of hybrid functionals is vital for correct reproduction of defects basic properties. The Gibbs free energy of formation of oxygen vacancies and their considerable temperature dependence has been compared for the two oxides. These calculations were based on the polarizability model for the soft mode temperature behavior in S…
Theoretical investigation of the self-trapped hole in alkali halides. I. Long-range effects within the model hamiltonian approach
1994
A small-radius polaron model of the self-trapped hole (Vk-center) in alkali halide crystals is presented. Along with the usual contributions, the electronic polarization is also included in accordance with the electronic polaron theory of Toyozawa. It is shown that the exact solution of the problem within the Landau-Pekar approximation leads to multi-hole quantum states accompanied by the relevant electronic and lattice polarizations. As an example the KCl crystal is considered, for which the Vk-center structure as well as the self-trapping energy are computed. While solving our equations, the local symmetry of the defect is taken into account allowing us to consider a comparatively spread …
Dipole surface plasmon in K+N clusters
1992
Abstract The technique of sum rules has been used to investigate the dipole surface plasmon for K + N clusters within a Density Functional Theory and the spherical jellium model. The role played by non-local effects is discussed comparing the results obtained from different functionals. Band-structure and core-polarization effects have been phenomenologically included in the calculation by means of an electron effective mass and a dielectric constant. Comparison with recent experimental data is presented.
Density functional study of amorphous, liquid and crystalline Ge(2)Sb(2)Te(5): homopolar bonds and/or AB alternation?
2008
The amorphous, liquid and crystalline phases of the phase change material Ge(2)Sb(2)Te(5) (GST) have been studied by means of density functional/molecular dynamics simulations. The large sample (460 atoms and 52 vacancies in the unit cell) and long simulations (hundreds of picoseconds) provide much new information. Here we extend our original analysis (2007 Phys. Rev. B 76 235201) in important ways: partial coordination numbers and radial distribution functions, bond angle distributions, new local order parameters, vibration frequencies, and the charges on atoms and vacancies. The valence band densities of states in amorphous and crystalline GST are compared with ones from x-ray photoemissi…
Nature of the non-exponential primary relaxation in structural glass-formers probed by dynamically selective experiments
1998
Several experimental methods feature the potential to distinguish between slow and fast contributions to the non-exponential, ensemble averaged primary response in glass-forming materials. Some of these techniques are based on the selection of subensembles using multi-dimensional nuclear magnetic resonance, optical bleaching, and non-resonant spectral hole burning. Others, such as the time-dependent solvation spectroscopy, measure microscopic responses induced by local perturbations. Using several of these methods it could be demonstrated for various glass-forming materials that the non-exponential relaxation results from a superposition of dynamically distinguishable entities. The experime…
Nonexponential 2H spin-lattice relaxation as a signature of the glassy state
1990
Abstract High-precision measurements of 2H spin-lattice relaxation on several molecular glass-forming liquids have been performed. As a general feature the following can be stated: At temperatures more than ten to twenty degrees above the calorimetric glass transition temperature Tg the 2H spin-lattice relaxation is exponential; below that temperature regime the relaxation is nonexponential. This crossover from exponential to nonexponential magnetization recovery implies that no common spin temperature caused by spin diffusion exists in a 2H glass. This contrasts 1H spin-lattice relaxation which is found to be strictly monoexponential throughout. The occurrence of nonexponential 2H relaxati…
Testing Mode-Coupling Theory for a Supercooled Binary Lennard-Jones Mixture I: The van Hove Correlation Function
1995
We report the results of a large scale computer simulation of a binary supercooled Lennard-Jones liquid. We find that at low temperatures the curves for the mean squared displacement of a tagged particle for different temperatures fall onto a master curve when they are plotted versus rescaled time $tD(T)$, where $D(T)$ is the diffusion constant. The time range for which these curves follow the master curve is identified with the $\alpha$-relaxation regime of mode-coupling theory (MCT). This master curve is fitted well by a functional form suggested by MCT. In accordance with idealized MCT, $D(T)$ shows a power-law behavior at low temperatures. The critical temperature of this power-law is t…