Search results for "lattice [space-time]"

Coarsened Lattice Model for Random Granular Systems

1998

In random systems consisting of grains with size distributions the transport properties are difficult to explore by network models. However, the concentration dependence of effective conductivity and its critical properties can be considered within coarsened lattice model proposed that takes into account information from experimentally known size histograms. For certain classes of size distributions the specific local arrangements of grains can induce either symmetrical or unsymmetrical critical behaviour at two threshold concentrations. Using histogram related parameters the non-monotonic behaviour of the conductor-insulator and conductor-superconductor threshold is demonstrated.

Negative thermal expansion of ScF 3 : first principles vs empirical molecular dynamics

2019

The calculations were performed on the Paul Scherrer Institute cluster Merlin4, HPC resources of the Swiss National Supercomputing Centre in Lugano (project ID s626) as well as at the Latvian SuperCluster (LASC). Authors are greatly indebted to S. Ali, D. Gryaznov, R.A. Evarestov, M. Isupova, A. Kalinko, V. Kashcheyevs, V. Pankratov, S. Piskunov, A. I. Popov, J. Purans, F. Rocca, L. Shirmane, P. Zˇguns, and Yu. F. Zhukovskii for many stimulating discussions. Financial support provided by project No. 1.1.1.2/VIAA/l/16/147 (1.1.1.2/16/I/001) under the activity “Post-doctoral research aid” realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged.

Structural and electrical properties of magnetron sputtered Ti(ON) thin films:The case of TiN doped in situ with oxygen.

2009

International audience; Incorporation of oxygen into TiN lattice results in formation of titanium oxynitrides, TiOxNy that have become particularly interesting for photocatalytic applications. Elaboration as well as characterization of TiN and in situ oxygen-doped thin films is the subject of this paper. Thin films, 250–320nm in thickness, have been deposited by dc-pulsed magnetron reactive sputtering from Ti target under controllable gas flows of Ar, N2 and O2. Optical monitoring of Ti plasma emission line at = 500nm has been implemented in order to stabilize the sputtering rate. Scanning electron microscopy (SEM), X-ray diffraction in grazing incidence (GIXRD), micro-Raman spectroscopy, X…

Cobalt ferrite nanoparticles under high pressure

2015

We report by the first time a high pressure X-ray diffraction and Raman spectroscopy study of cobalt ferrite (CoFe2O4) nanoparticles carried out at room temperature up to 17 GPa. In contrast with previous studies of nanoparticles, which proposed the transition pressure to be reduced from 20–27 GPa to 7.5–12.5 GPa (depending on particle size), we found that cobalt ferrite nanoparticles remain in the spinel structure up to the highest pressure covered by our experiments. In addition, we report the pressure dependence of the unit-cell parameter and Raman modes of the studied sample. We found that under quasi-hydrostatic conditions, the bulk modulus of the nanoparticles (B0 = 204 GPa) is consid…

Comparativeab initiostudy of half-Heusler compounds for optoelectronic applications

2010

For the advancement of optoelectronic applications, such as thin-film solar cells or laser diodes, there is a strong demand for new semiconductor materials with tailored structural and electronic properties. The eight-electron half-Heusler compounds include many promising materials with a big variety of lattice constants and band gaps. So far only a small number of them have been investigated. With the help of ab initio calculations, we have studied all possible configurations of ternary 1:1:1 compounds in the half-Heusler structure. We have investigated 648 half-Heusler materials, including compounds of the types I-I-VI, I-II-V, I-III-IV, II-II-IV, and II-III-III. For all compounds, we hav…

I-II-V half-Heusler compounds for optoelectronics:Ab initiocalculations

2010

Half-Heusler compounds $XYZ$ crystallize in the space group $F\overline{4}3m$ and can be viewed as a zinc-blende-like ${(YZ)}^{\ensuremath{-}}$ lattice partially filled with He-like ${X}^{+}$ interstitials. In this work, we investigated I-II-V (eight-electrons) half-Heusler compounds by first-principles calculations in order to find suitable semiconductors for optoelectronics such as Cd-free buffer layer materials for chalcopyrite-based thin-film solar-cell devices. We report a systematic examination of band gaps and lattice parameters, depending on the electronegativities and the ion radii of the involved elements. Half-Heusler buffer materials should have a band gap of more than 2 eV to a…

Variation of lattice constant and cluster formation in GaAsBi

2013

We investigate the structural properties of GaAsBi layers grown by molecular beam epitaxy on GaAs at substrate temperatures between 220–315 C. Irrespective of the growth temperature, the structures exhibited similar Bi compositions, and good overall crystal quality as deduced from X-Ray diffraction measurements. After thermal annealing at temperatures as low as 500 C, the GaAsBi layers grown at the lowest temperatures exhibited a significant reduction of the lattice constant. The lattice variation was significantly larger for Bi-containing samples than for Bi-free low-temperature GaAs samples grown as a reference. Rutherford backscattering spectrometry gave no evidence of Bi diffusing out o…

The completely distributive lattice of machine invariant sets of infnite words

2007

On the True Indium Content of In-Filled Skutterudites

2015

The incongruently melting single-filled skutterudite InxCo4Sb12 is known as a promising bulk thermoelectric material. However, the products of current bulk syntheses contain always impurities of InSb, Sb, CoSb, or CoSb2, which prevent an unbiased determination of its thermoelectric properties. We report a new two-step synthesis of high-purity InxCo4Sb12 with nominal compositions x = 0.12, 0.15, 0.18, and 0.20 that separates the kieftite (CoSb3) formation from the topotactic filler insertion. This approach allows conducting the reactions at lower temperatures with shorter reaction times and circumventing the formation of impurity phases. The synthesis can be extended to other filled skutteru…

On equilibrium in non-hydrostatic metamorphic systems

2018

Metamorphic geology has accumulated a huge body of observation on mineral assemblages that reveal strong patterns in occurrence, summarised for example in the idea of metamorphic facies. On the realisation that such patterns needed a simple explanation, there has been considerable a posteriori success from adopting the idea that equilibrium thermodynamics can be used on mineral assemblages to make sense of the patterns in terms of, for example, the pressure and temperature of formation of mineral assemblages. In doing so, a particularly simple implicit assumption is made, that mineral assemblages operate essentially hydrostatically. Structural geologists have studied the same rocks for diff…