Search results for "Lattice"
showing 10 items of 3278 documents
Alloy-like behaviour of the thermal conductivity of non-symmetric superlattices
2017
In this work, we show a phenomenological alloy-like fit of the thermal conductivity of (A)d1:(B)d2 superlattices with d1 /= d2, i.e. non-symmetric structure. The presented method is a generalization of the Norbury rule of the summation of thermal resistivities in alloy compounds. Namely, we show that this approach can be also extended to describe the thermal properties of crystalline and ordered-system composed by two or more elements, and, has a potentially much wider application range. Using this approximation we estimate that the interface thermal resistance depends on the period and the ratio of materials that form the superlattice structure
LCAO calculation of neutral defects in GaN
2005
Four well known HF, LDA, GGA and B3LYP Hamiltonians in LCAO approximation have been used in band structure calculations to obtain the main properties of the perfect GaN crystal with hexagonal lattice (C space group). Calculated lattice parameters, elastic constants and the band gap have been compared with the experimental data and the results of other calculations. As a consequence, the GGA Hamiltonian has been chosen, giving the lattice parameters a = 3.20 A, c = 5.20 A, u = 0.377, the bulk modulus B = 206 GPa and the energy gap Eg = 2.7 eV. These results reasonably reproduce the experimental data. For the point defects calculation (VGa, VN, MgGa, ZnGa, CN, and SiN) the supercell model was…
Lattice Dynamics in Wurtzite Semiconductors: The Bond Charge Model of CdS
1999
An extension of the adiabatic bond charge model of Rustagi and Weber is used to study the lattice dynamic properties of wurtzite-type compounds. The model has been applied to the description of the phonon dispersion of CdS, which has been recently measured by neutron scattering. The agreement with the neutron data is excellent with a small set of physically meaningful parameters. The eigenvector admixture of the E2 modes, calculated at the G-point, agrees with the experimental values obtained through the isotopic mass dependence of the optical modes and ab initio calculations.
First principles simulations of F centers in cubic SrTiO 3
2005
Atomic and electronic structure of regular and O-deficient SrTiO3 have been studied. Several types of first principles atomistic simulations: Hartree-Fock method, Density Functional Theory, and hybrid HF-DFT functionals, have been applied to periodic models that consider supercells of different sizes (ranging between 40 and 240 atoms). We confirm the ionic character of the Sr-O bonds and the high covalency of the Ti-O2 substructure. For the stoichiometric cubic crystal; the lattice constant and bulk modulus correctly reproduce the experimental data whereas the band gap is only properly obtained by the B3PW functional. The relaxed geometry around the F center shows a large expansion of the t…
Photoluminescence from strained InAs monolayers in GaAs under pressure
1994
bulk GaAs. At pressures above the band crossover two emission bands are observed. These bands, characterized by having negative pressure coefBcients, are attributed to the type-I transition between conduction-band X „and heavy-hole states of the InAs monolayer and the type-II transition &om X states in GaAs to InAs heavy-hole states. The results are interpreted in terms of tight-binding band-structure calculations for the strained InAs-monolayer — bulk-GaAs system. I. INTRODUCTION Highly strained InAs jGaAs heterostructures have recently attracted interest due to their unusual electronic and optical properties. ~ 4 Epitaxial isomorphic growth of InAs on GaAs can be achieved only up to a sma…
The Peculiar Physical Properties of Nanosized Ferroics (Nanoferroics)
2013
This Chapter contains the experimental facts about size effects in nanoferroics. They include ferroelectric, ferroelastic, magnetic and multiferroic nanostructured materials. The main peculiar feature of nanoferroics is the geometric confinement originating from their surfaces and interfaces. This is in contrast to the ordinary bulk ferroics, where the sample surface plays a minor role. In particular, in nanoferroics, the surface generates the physical properties gradients in the normal (to the surface) direction. This fact yields strong size effects and spatial inhomogeneity of the nanoferroics properties, which should be taken into account to get their adequate physical description. We re…
Local disorder studied inSrTiO3at low temperature by EXAFS spectroscopy
1994
The temperature dependence of the local distortions in ${\mathrm{SrTiO}}_{3}$ has been studied by EXAFS spectroscopy at the titanium K edge (4982 eV). The oxygen-ion Debye-Waller factor ${\mathrm{\ensuremath{\sigma}}}_{0}^{2}$ has been determined from 4.5 to 240 K. The antiferrodistortive transition at 105 K is evidenced by a step in this Debye-Waller factor. At about 31 K, a maximum of ${\mathrm{\ensuremath{\sigma}}}_{0}^{2}$ is detected and the EXAFS oscillations due to the first oxygen shell increase. This is the signature of a maximum disorder in the lattice vibrations in this temperature range. A quasiharmonic model with a sinusoidal modulation of the Ti-O distance cannot account for t…
Experimental evidence for a local disorder in pure and doped perovskites
1992
Abstract In the soft mode picture, the ferroelectric phase transitions in most of ABO3 perovskites are triggered by the long wavelength oscillations of the B ions against their oxygen cage. There is now a lot of experimental evidence that this picture is incomplete. An extra contribution has to be included in the dynamical response. This contribution is usually thought to arise from local lattice distorsions; this is what will be called local disorder. A complete understanding of this local disorder requires the experimental determination of the microscopic origin, of the dynamics and spatial extension of the lattice distorsions. A useful way to summarize these requirements is to use the co…
Crack bifurcations in a strained lattice
1996
Dynamic crack propagation in a strained, granular, and brittle material is investigated by modeling the material as a lattice network of elastic beams. By tuning the strain and the ratio of axial to bending stiffness of the beams, a crack propagates either straight, or it branches, or it bifurcates. The crack tip velocity is calculated approximately for cracks that propagate straight. In a bifurcated crack the number of broken beams follows a scaling law. The shape of the branches is found to be the same as in recent experiments.
Temperature influence on NaLaF 4 :Er 3+ green luminescence
2016
Abstract Er 3+ doped NaLaF 4 is a promising material for up-conversion luminescence applications due to low phonon energy and multisite nature of the crystalline lattice. In this work, luminescence processes in NaLaF 4 :Er 3+ materials have been studied at different temperatures. Spectra and decay kinetics of the green luminescence were measured under excitation to 4 F 7/2 state. Analysis of the green luminescence excitation spectra, the luminescence spectra and the luminescence decay kinetics at different temperatures reveals that the observed single green luminescence spectra at room temperature are related to overlapping of the green luminescence excitation bands from erbium ions located…