Search results for "Lattice"
showing 10 items of 3278 documents
Finite-size scaling in a microcanonical ensemble
1988
The finite-size scaling technique is extended to a microcanonical ensemble. As an application, equilibrium magnetic properties of anL×L square lattice Ising model are computed using the microcanonical ensemble simulation technique of Creutz, and the results are analyzed using the microcanonical ensemble finite-size scaling. The computations were done on the multitransputer system of the Condensed Matter Theory Group at the University of Mainz.
New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica
2008
A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. MD simulations with this new potential are done to determine structural and dynamic properties and to compare these properties to those obtained from CPMD and a MD simulation using the so-called BKS potential. The new potential reproduces accurately the liquid structure generated by the CPMD trajectories, the experimental activation energies for the self-diffusion constants and the experimental density of amorphous silica. Also lattice parameters and elastic constants of alpha-quartz are well-reproduced, showing th…
Modeling Local Social Migrations: A Cellular Automata Approach
2015
In local social migrations, agents move from their initial location looking for a better local social environment. Social migrations processes do not change the number of social agents of a given type (i.e., the empirical distribution of the population) but their spatial location. Although cellular automata seems to appear as a natural approach to model of social migrations, the evolution of the configuration through a cellular automata might induce a new configuration wherein the number of agents of each type might be actually modified. This article provides a characterization of these cellular automata rules such that for any initial empirical distribution, the evolution of the configurat…
Mathematical Evaluation of Mössbauer Spectra
1978
As in many other spectroscopic methods, it is necessary in Mossbauer spectroscopy to determine the positions, intensities or areas of the absorption and emission lines as accurately as possible. In the case of poorly resolved or complex hyperfine spectra due to different chemical species or several lattice sites in the sample it is not possible to evaluate the Mossbauer spectra just by hand. In addition, often one is faced with the problem of taking into account cosine smearing effects (Sec. 4.2), thick absorbers associated with the calculation of the transmission integral (Sec. 3.5), magnetic or electric relaxation (Sec. 6.7), or delayed coincidence Mossbauer measurements (Sec. 3.5), which…
Analysis of Mn2+EPR spectral shapes for studies of the oxyfluoride glass ceramics
2011
We investigated the EPR superhyperfine structure of the Mn 2+ ion in the disordered BaF2 crystalline media which tends to crystallize in the oxyfluoride glass-ceramics material. Obtained EPR spectra reveal explicit shf structure due to Mn 2+ ion building into the BaF2 lattice showing its usefulness as a probe in orientationally disordered and amorphous structures. Two types with explicit shf structure of Mn 2+ ion characteristic EPR spectra were obtained in BaF2 powder samples characteristic with broad (type 1) and narrow (type 2) hyperfine structure lines. Spectra of the ZnF2-BaF2 oxyfluoride glass-ceramics samples revealed explicit fine structure lines.
Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions
2017
Abstract Lead zirconate titanate Pb(ZrxTi1−x)O3 solid solution is considered as one of the most advanced ferroelectric and piezoelectric materials. Consequent variation of Zr (Ti) concentrations significantly affects the atomic and electronic properties of PZT structures. To perform ab initio modelling of different morphologies for lead zirconate titanate, we are using approach of hybrid density functional B3PW as implemented in CRYSTAL14 computer code. In this study, we are performing large-scale calculations of such PZT parameters as optimized lattice constants, atomic charges and bond populations, as well as band structure (e.g., band gap) and density of states.
Ab initio modelling of Y-O cluster formation in γ-Fe lattice
2016
Ab initio modelling of Y and O impurity atoms as well as VFe vacancies in the fcc-Fe lattice is performed in order to calculate the interactions between these defects, which are important for understanding of nanoparticles’ formation within the oxide dispersed strengthened steels. Large scale parallel calculations based on plane-wave method realised in VASP computer code show that VFe vacancies considerably influence the binding between the impurity atoms. In this study, we present the results of performed calculations providing the detailed information about the binding energies between the defects, the changes of their effective charges as well as displacements of the substitute atoms rel…
An algorithm based in Ewald's method to calculate lattice sums in the framework of crystal field theory
1992
A simple procedure to help calculate the electrostatic potential at any point inside an ionic crystal is proposed and tested. The rationale for the mathematical algorithm to calculate lattice sums is based on Ewald's technique. The method is discussed with regard to the dimensions and shape of the crystal lattice. Electrostatic potential for NaCl and MgO type structures are obtained and compared with the values calculated by means of Ewald's method
Self-trapped exciton luminescence in crystalline α-quartz under two-photon laser excitation
2003
Abstract The luminescence of pure crystalline α-quartz is studied under pulsed ArF laser excitation. The luminescence parameters obtained correspond well with those of self-trapped excitons (STEs) in α-quartz, indicating that the excitation process is two-photon. The efficiency of two-photon excitation is of the same order of magnitude as the one-photon excitation of sodium salicylate. The STE luminescence decay kinetics and their temperature dependence under photoexcitation were recorded with higher accuracy than previously. Changes in the decay kinetics with temperature are explained by the splitting of the STE triplet state in zero magnetic field and are analyzed with the assumption of t…
On-Surface Synthesis of Unsaturated Carbon Nanostructures with Regularly Fused Pentagon–Heptagon Pairs
2020
Multiple fused pentagon-heptagon pairs are frequently found as defects at the grain boundaries of the hexagonal graphene lattice and are suggested to have a fundamental influence on graphene-related materials. However, the construction of sp2-carbon skeletons with multiple regularly fused pentagon-heptagon pairs is challenging. In this work, we found that the pentagon-heptagon skeleton of azulene was rearranged during the thermal reaction of an azulene-incorporated organometallic polymer on Au(111). The resulting sp2-carbon frameworks were characterized by high-resolution scanning probe microscopy techniques and feature novel polycyclic architectures composed of multiple regularly fused pen…