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Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures
2022
We acknowledge the financial support from the funder—Latvian Council of Science. The funding number is: Grant No. LZP-2020/1-0345. The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence, has received funding from the European Unions Horizon 2020 Framework Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under Grant Agreement No. 739508, project CAMART-2.
Multiple scattering approach for two-electron resonant emission studied by angle-resolved coincidence spectroscopy.
2008
International audience; We have developed a generalization of the multiple-scattering formalism to deal with Auger-photoelectron coincidence spectroscopy APECS in the solid state. We have merged the exact atomic treatment of the angular correlations between the two electrons and the single-particle approach, on which the multiplescattering description of condensed matter relies. This allows the recovering, even in extended systems, of the entangled form of the electron-pair wave function characterizing the coincidence angular diffraction pattern. In the atomic limit our formalism correctly reproduces the cross section, as calculated within the statistical-tensors approach, usually employed …
V2O5 nanowires with an intrinsic peroxidase-like activity
2010
V2O5 nanowires exhibit an intrinsic catalytic activity towards classical peroxidase substrates such as 2,2-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) and 3,3,5,5,-tetramethylbenzdine (TMB) in the presence of H2O2. These V2O5 nanowires show an optimum reactivity at a pH of 4.0 and the catalytic activity is dependent on the concentration. The Michaelis-Menten kinetics of the ABTS oxidation over these nanowires reveals a behavior similar to that of their natural vanadium-dependent haloperoxidase (V-HPO) counterparts. The V2O5 nanowires mediate the oxidation of ABTS in the presence of H2O2 with a turnover frequency (k(cat)) of 2.5 x 10(3) s(-1). The K-M values of the V2O5 nanowire…
Casimir-Lifshitz force out of thermal equilibrium between dielectric gratings
2014
We calculate the Casimir-Lifshitz pressure in a system consisting of two different 1D dielectric lamellar gratings having two different temperatures and immersed in an environment having a third temperature. The calculation of the pressure is based on the knowledge of the scattering operators, deduced using the Fourier Modal Method. The behavior of the pressure is characterized in detail as a function of the three temperatures of the system as well as the geometrical parameters of the two gratings. We show that the interplay between non-equilibrium effects and geometrical periodicity offers a rich scenario for the manipulation of the force. In particular, we find regimes where the force can…
Magnitude, temporal trends, and projections of the global prevalence of blindness and distance and near vision impairment: a systematic review and me…
2017
PubMed: 28779882
Firefly Algorithm for Structural Optimization Using ANSYS
2021
In the mid-1980s, several metaheuristic methods began to be developed for solving a very large class of computational problems with the aim of obtaining more robust and efficient procedures. Among them, many metaheuristic methods use bio-inspired intelligent algorithms. In recent years, these methods are becoming increasingly important and they can be used in various subject areas for solving complex problems. Firefly Algorithm is a nature-inspired optimization algorithm proposed by Yang to solve multimodal optimization problems. In particular, the method is inspired by the nature of fireflies to emit a light signal to attract other individuals of this species. In this work, a numerical stu…
Large numbers of cold positronium atoms created in laser-selected Rydberg states using resonant charge exchange
2016
Lasers are used to control the production of highly excited positronium atoms (Ps*). The laser light excites Cs atoms to Rydberg states that have a large cross section for resonant charge-exchange collisions with cold trapped positrons. For each trial with 30 million trapped positrons, more than 700 000 of the created Ps* have trajectories near the axis of the apparatus, and are detected using Stark ionization. This number of Ps* is 500 times higher than realized in an earlier proof-of-principle demonstration (2004 Phys. Lett. B 597 257). A second charge exchange of these near-axis Ps* with trapped antiprotons could be used to produce cold antihydrogen, and this antihydrogen production is e…
Binding mode analysis of ABCA7 for the prediction of novel Alzheimer's disease therapeutics
2021
Graphical abstract
Semi-Empirical Calculations of Hole Polarons in MgO and KNbO3 Crystals
1998
The semi-empirical quantum chemical INDO method has been used for cluster and large unit cell calculations of hole polarons bound to a cation vacancy in highly ionic MgO and partly covalent perovskite KNbO 3 . In both cases a hole is well localized on an oxygen atom displaced towards the vacancy. The calculated optical and thermal ionization energies for V - and V 0 centers are in excellent agreement with experimental data for MgO. In KNbO 3 we predict the existence of one-site and two-site (molecular) polarons with close absorption energies (1 e V). The relevant experimental data are discussed.
Crystal structure of sinhalite MgAlBO4 under high pressure
2015
We report on high-pressure angle-dispersive X-ray diffraction data up to 27 GPa for natural MgAlBO4 sinhalite mineral and ab initio total energy calculations. The experimental bulk modulus of sinhalite is B-0 = 171(3) GPa with a first-pressure derivative of B-0' = 4.2(3). A comparison with other olivine-type compounds shows that the value for B0 is 27% larger than that of Mg2SiO4 forsterite and 29% smaller than that of Al2BeO4 chrysoberyl. These differences are interpreted, on the basis of our ab initio calculations, in terms of the relative incompressibility of Al-O bonds in AlO6 octahedra (with a calculated bulk modulus of 250(1) GPa) as compared to Mg-O bonds in MgO6 octahedra (with a ca…