Search results for "defect"

Stable and metastable hard-sphere crystals in fundamental measure theory

2013

Using fully minimized fundamental measure functionals, we investigate free energies, vacancy concentrations and density distributions for bcc, fcc and hcp hard-sphere crystals. Results are complemented by an approach due to Stillinger which is based on expanding the crystal partition function in terms of the number n of free particles while the remaining particles are frozen at their ideal lattice positions. The free energies of fcc/hcp and one branch of bcc agree well with Stillinger's approach truncated at n=2. A second branch of bcc solutions features rather spread-out density distributions around lattice sites and large equilibrium vacancy concentrations and is presumably linked to the …

Dissipative polarization domain walls as persisting topological defects

2018

We experimentally demonstrate the existence of dissipative polarization domain walls in a normally dispersive Kerr resonator. We excite and trap them with appropriate external signals thus realizing an all-optical buffer for topological data.

Nanoscale inhomogeneity of the Schottky barrier and resistivity inMoS2multilayers

2015

Conductive atomic force microscopy (CAFM) is employed to investigate the current injection from a nanometric contact (a Pt coated tip) to the surface of ${\text{MoS}}_{2}$ thin films. The analysis of local current-voltage characteristics on a large array of tip positions provides high spatial resolution information on the lateral homogeneity of the $\mathrm{tip}/{\text{MoS}}_{2}$ Schottky barrier ${\mathrm{\ensuremath{\Phi}}}_{B}$ and ideality factor $n$, and on the local resistivity ${\ensuremath{\rho}}_{\text{loc}}$ of the ${\text{MoS}}_{2}$ region under the tip. Here, ${\mathrm{\ensuremath{\Phi}}}_{B}=300\ifmmode\pm\else\textpm\fi{}24\phantom{\rule{0.28em}{0ex}}\text{meV}, n=1.60\ifmmode…

Total free energy of a spin-crossover molecular system

2004

The free energy of spin-crossover molecular systems studied so far deal with the inner degrees of freedom of the spin-crossover molecules and a variety of interaction schemes between the molecules in the high spin (HS) and low spin (LS) states. Different types of transition curves, gradual, abrupt, hysteresis, and also two step transitions have been simulated or even satisfactorily fitted to experimental data. However, in the last decade spin transition curves were measured, especially under pressure, which could not be explained within these theoretical models. In this contribution the total free energy of an anharmonic lattice incorporating spin-crossover molecules which have a certain mi…

Fluctuating hydrodynamics and diffusion in amorphous solids

1994

The fluctuating hydrodynamic description for an isotropic fluid is extended to include the displacement field u, reflecting the freezing of the local structures in an amorphous solid. The fluctuating nonlinear equations for the set of hydrodynamic variables including u has been obtained. The role of u is manifested through its longitudinal part, i.e., \ensuremath{\nabla}\ensuremath{\cdot}u, in terms of which we define the variable c(x,t). It refers to the diffusion of the free volume or vacancies, signifying configurational rearrangements in the amorphous solid. The analysis here shows that one recovers the earlier result obtained by Das and Mazenko [Phys. Rev. A 34, 2265 (1986)] for mode c…

Emitter-site specificity of hard x-ray photoelectron Kikuchi-diffraction

2020

New journal of physics 22(10), 103002 (1-13) (2020). doi:10.1088/1367-2630/abb68b

Unmixing of binary alloys by a vacancy mechanism of diffusion: a computer simulation

1991

The initial stages of phase separation are studied for a model binary alloy (AB) with pairwise interactions e AA , e AB , e BB between nearest neighbors, assuming that there is no direct interchange of neighboring atoms possible, but only an indirect one mediated by vacancies (V) occurring in the system at a concentrationc v and which are strictly conserved, as are the concentrationsc A andc B of the two species.A-atoms may jump to vacant sites with jump rateГ A , B-atoms with jump rateГ B (in the absence of interactions). Particular attention is paid to the question to what extent nonuniform distribution of vacancies affects the unmixing kinetics. Our study focuses on the special caseГ A =…

Topological defects and large-scale structure

1990

Two-component density-functional theory: Application to positron states.

1985

A quantitative approach to calculating properties of inhomogeneous two-component Coulomb-Fermi systems is presented. As an application, the ground-state electronic structure of a jellium vacancy containing a trapped positron is calculated self-consistently. While the resulting density profiles and energetics are quite different from those obtained neglecting cross correlations, the conventional estimates for the annihilation rates are shown to remain valid, due to canceling effects of the increase in the mean electron density and the decrease in short-range screening.

Si29Hyperfine Structure of theE′αCenter in Amorphous Silicon Dioxide

2006

We report a study by electron paramagnetic resonance on the $E^{\ensuremath{'}}{}_{\ensuremath{\alpha}}$ point defect in amorphous silicon dioxide ($a\mathrm{\text{\ensuremath{-}}}{\mathrm{SiO}}_{2}$). Our experiments were performed on $\ensuremath{\gamma}$-ray irradiated oxygen-deficient materials and pointed out that the $^{29}\mathrm{Si}$ hyperfine structure of the $E^{\ensuremath{'}}{}_{\ensuremath{\alpha}}$ consists of a pair of lines split by $\ensuremath{\sim}49\text{ }\text{ }\mathrm{mT}$. On the basis of the experimental results, a microscopic model is proposed for the $E^{\ensuremath{'}}{}_{\ensuremath{\alpha}}$ center, consisting of a hole trapped in an oxygen vacancy with the un…