Search results for "VS."

BacSr1−cTiO3 perovskite solid solutions: Thermodynamics from ab initio electronic structure calculations

2005

We suggest theoretical prediction for Ba"cSr"1"-"cTiO"3 perovskite solid solutions (BST) combining ab initio DFT/B3PW calculations and alloy thermodynamics. This approach is based on calculations of a series of ordered super-structures in Ba-Sr simple cubic sublattice immersed in the rest TiO"3 matrix. Although these structures are unstable with respect to the decomposition, the results of total energy calculations allow us to extract the necessary energy parameters and to calculate the phase diagram for the solid solutions (alloys). A novel approach applied to the BST system enables to predict that at T>400 K Ba and Sr atom distribution is random. But below this temperature at small c Ba a…

Hansen theory applied to the identification of nonhazardous solvents for hybrid perovskite thin-films processing

2018

Abstract Metal-halide perovskites have become the most studied material for efficient next-generation solar cells, in part because of the possibility of depositing high quality semiconducting perovskites by simple solution-based methods. However, the majority of solvent systems implemented in literature for deposition of lead halide perovskites are hazardous to handle. Investigation of alternatives perovskite processing methods are hence key to safely upscale the perovskite photovoltaic manufacturing. In this manuscript we use the Hansen theory to find suitable nonhazardous solvents to solubilize two lead salts, PbBr2 and PbI2, used to fabricate the corresponding methylammonium (MA) lead ha…

Anion ordering and defect structure in Ruddlesden-Popper strontium niobium oxynitrides

2004

The crystal structure of the n = 1 member of the Ruddlesden-Popper family (SrO)(SrNbO(2)N)(n) was refined by the Rietveld method using neutron powder diffraction data. This complex crystallizes in the I4/mmm space group with cell parameters a = 4.0506(2) and c = 12.5936(9) angstroms. The refined composition was Sr(2)NbO(3.28)N(0.72), which corresponds to a formal oxidation state for Nb of +4.72, meaning 72% Nb(V) and 28% Nb(IV). The nitrogen atoms order in the equatorial sites of the niobium octahedra according to Pauling's second crystal rule as the more charged anion occupies the site showing the larger bond strength sums. Pauling's second crystal rule is shown to be able to predict the d…

Semi-empirical simulations of surface relaxation for perovskite titanates

2000

The (100) and (110) surface relaxations are calculated for SrTiO 3 and BaTiO 3 perovskite thin films. By means of a semi-empirical shell model, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. Surface rumpling and surface-induced dipole moments are calculated for all possible surface terminations. Our results for the (100) surface structure are in good agreement with ab-initio plane-wave pseudopotential calculations and LEED experiments. The surface energy for the Ba-, Sr-, TiO-terminated (110) surfaces is found to be much larger than that for the (100) surface. In contrast, the surface energy for the asymmetric O termination, where outermost…

Electromechanical Properties of Ba(1–x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations

2017

Many thanks to M. Maček-Kržmanc, R. A. Evarestov, D. Gryaznov and D. Fuks for fruitful discussions. This study was supported by the ERA-NET HarvEnPiez project.

Calculations of F centers in KNbO 3 ferroelectric crystals

1997

Semi-empirical method of the intermediate neglect of the differential overlap (INDO) combined with the supercell model is applied to the calculations of the F center optical properties in ferroelectric KNbO 3 perovskite crystals. It is shown that two electrons of the defect are weakly localized inside the O vacancy, unlike similar defects in ionic alkali halides, but are considerably spread over two nearest Nb atoms. For the orthorhombic phase stable at room temperatures three absorption bands are predicted to be at 2.72 eV, 3.04 eV and 3.11 eV, respectively. The first energy is close to the band at 2.7 eV observed in electron- irradiated crystals. In the high temperature, cubic phase only …

Processing of RNAs of the Family Avsunviroidae in Chlamydomonas reinhardtii Chloroplasts

2007

ABSTRACT The family Avsunviroidae comprises four viroid species with the ability to form hammerhead ribozymes that mediate self-cleavage of the multimeric plus and minus strands resulting from replication in the chloroplast through a symmetric rolling-circle mechanism. Research on these RNAs is restricted by their host range, which is limited to the plants wherein they were initially identified and some closely related species. Here we report cleavage and ligation in transplastomic Chlamydomonas reinhardtii expressing plus- and minus-strand dimeric transcripts of representative members of the family Avsunviroidae . Despite the absence of viroid RNA-RNA transcription, the C. reinhardtii -bas…

Zvaigžņotā Debess: 2000, Rudens (169)

2000

Contents: M.Zepe. Water Steam in the Venus Atmosphere ; B.Sala, L.Kondraševa. Use of Solar Energy ; A.Balklavs. Century Long Astrophysics ; Z.Alksne, A.Alksnis. Plenty of Extrasolar Planets ; Z.Alksne, A.Alksnis. Unexpected Discovery of Spiral Structure in a Dwarf Elliptical Galaxy ; A.Balklavs. Hunting for the Black Holes ; J.Jaunbergs. Private Enterprise on Mir ; T.Czarnik. Surviving Explosive Decompression ; M.Gills. Space Research 40 Years Ago – Chronicle ; M.Krastiņš. Impressions about Rose Center for the Earth and Space ; K.Bērziņš. On Friendly Terms with Cosmology: Basic Principles and Models of the Universe (continuation) ; V.Flerov, A.Cēbers, D.Docenko, V.Kaščejev. Latvia 24th Open…

Citrate-nitrate auto-combustion synthesis of perovskite-type nanopowders: A systematic approach

2009

Contribution of the cluster analysis of HVSR data for near surface geological reconstruction

2015

The use of HVSR technique allows in many cases (Bonnefoy-Claudet et al. 2006) to obtain detailed reconstruction of the roof of the seismic bedrock (Di Stefano et al. 2014) and to identify areas with similar seismic behaviour. Theoretical considerations (Nakamura 1989) and experimental tests showed that amplification of horizontal motions between bottom and top of a sedimentary cover is well related to the ratio between the spectra of the horizontal and vertical components of the ground velocity (Nakamura 2000). This ratio is a measure of ellipticity of Rayleigh wave polarization, overlooking Love and body waves contribution. Assuming that subsoil can be represented as a stack of homogeneous…