Search results for "Vacancy defect"
showing 10 items of 178 documents
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 …
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…
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…
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 =…
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…
Free energies, vacancy concentrations, and density distribution anisotropies in hard-sphere crystals: A combined density functional and simulation st…
2010
We perform a comparative study of the free energies and the density distributions in hard sphere crystals using Monte Carlo simulations and density functional theory (employing Fundamental Measure functionals). Using a recently introduced technique (Schilling and Schmid, J. Chem. Phys 131, 231102 (2009)) we obtain crystal free energies to a high precision. The free energies from Fundamental Measure theory are in good agreement with the simulation results and demonstrate the applicability of these functionals to the treatment of other problems involving crystallization. The agreement between FMT and simulations on the level of the free energies is also reflected in the density distributions …
Monte Carlo simulation of phase separation and clustering in the ABV model
1991
As a model for a binary alloy undergoing an unmixing phase transition, we consider a square lattice where each site can be either taken by an A atom, a B atom, or a vacancy (V), and there exists a repulsive interaction between AB nearest neighbor pairs. Starting from a random initial configuration, unmixing proceeds via random jumps of A atoms or B atoms to nearest neighbor vacant sites. In the absence of any interaction, these jumps occur at jump ratesΓ A andΓ B, respectively. For a small concentration of vacancies (c v=0.04) the dynamics of the structure factorS(k,t) and its first two momentsk 1(t),k 2 2 (t) is studied during the early stages of phase separation, for several choices of co…
Thermodynamic properties of neutral and charged oxygen vacancies in BaZrO3 based on first principles phonon calculations.
2015
The structural, electronic and thermodynamic properties of neutral and positively doubly charged oxygen vacancies in BaZrO3 are addressed by first principles phonon calculations. The calculations are performed using two complementary first principles approaches and functionals; the linear combination of atomic orbitals (LCAO) within the hybrid Hartree–Fock and density functional theory formalism (HF-DFT), and the projector augmented plane wave approach (PAW) within DFT. Phonons are shown to contribute significantly to the formation energy of the charged oxygen vacancy at high temperatures (∼1 eV at 1000 K), due to both its large distortion of the local structure, and its large negative form…
Simultaneous observation of light localization and confinement in near-field optics
2001
We report on the observation, in direct space, of both light localization and confinement effects near lithographically designed structures. The sample is observed in the optical near-field zone with a Photon Scanning Tunneling Microscope (PSTM). Several patterns composed of a few periods of TiO2 dots, arranged as a hexagonal lattice, have been investigated. When the central dot of the pattern is removed, a phenomenon of light localization above the vacancy can be observed in the PSTM image. The occurrence of this phenomenon can be related to the variation of the electromagnetic local density of state.