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showing 10 items of 2095 documents
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra.
2021
The infrared (IR) and Raman spectra of eight substitutional carbon defects in silicon are computed at the quantum mechanical level by using a periodic supercell approach based on hybrid functionals, an all electron Gaussian type basis set and the CRYSTAL code. The single substitutional C s case and its combination with a vacancy (C s V and C s SiV) are considered first. The progressive saturation of the four bonds of a Si atom with C is then examined. The last set of defects consists of a chain of adjacent carbon atoms C s i , with i = 1-3. The simple substitutional case, C s , is the common first member of the three sets. All these defects show important, very characteristic features in th…
Periodic models in quantum chemical simulations ofF centers in crystalline metal oxides
2007
We present a survey of recent first principles simulations of the neutral oxygen vacancies (F centers) existing as native or radiation-induced point defects in various crystalline metal oxides in different forms (bulk, bare substrate surface, and on the interface with metal adsorbates). We mainly consider periodic models in calculations of point defects using the metal oxide supercell or cyclic clusters. We compare different formalisms of first principles calculations, mostly the Density Functional Theory (DFT) as implemented in the framework of either localized basis set of atomic orbitals or delocalized basis sets of plane waves. We analyze in detail the structural and electronic properti…
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.
2011
Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector augmented-wave (PAW) method as implemented in the GPAW program package (https://wiki.fysik.dtu.dk/gpaw) using a uniform real-space grid representation of the electronic wavefunctions. Compared to more traditional plane wave or localized basis set approaches, real-space grids offer several advantages, most notably good computational scalability an…
Interface-induced enhancement of piezoelectricity in the (SrTiO 3 ) m /(BaTiO 3 ) M−m superlattice for energy harvesting applications
2019
This research is funded by the Latvian Council of Science, project No. lzp-2018/1-0147. The computer resources were provided by Stuttgart Supercomputing Center (project DEFTD 12939) and Latvian Super Cluster (LASC). Many thanks to R. Dovesi, A. Erba, and M. Rérat for numerous stimulating discussions.
Distorted f.c.c. arrangement of gold nanoclusters: a model of spherical particles with microstrains and stacking faults
2008
The structures of two samples of gold nanoclusters supported on silica were studied by X-ray powder diffraction (XRD) and X-ray absorption spectroscopy. The data relative to both techniques were analysed by an approach involving simulation based on structural models and fitting. The XRD model concerned a distorted f.c.c. (face-centred cubic) arrangement, with microstrains and parallel stacking faults in approximately spherical particles; as an alternative possibility, a linear combination of ordered f.c.c. and noncrystalline (decahedral and icosahedral) particles was also taken into account. Both approaches gave calculated patterns closely resembling the experimental data. X-ray absorption …
The electronic structure of zircon-type orthovanadates: Effects of high-pressure and cation substitution
2012
The electronic structure of four ternary-metal oxides containing isolated vanadate ions is studied. Zircon-type YVO4, YbVO4, LuVO4, and NdVO4 are investigated by high-pressure optical-absorption measurements up to 20 GPa. First-principles calculations based on density-functional theory were also performed to analyze the electronic band structure as a function of pressure. The electronic structure near the Fermi level originates largely from molecular orbitals of the vanadate ion, but cation substitution influence these electronic states. The studied ortovanadates, with the exception of NdVO4, undergo a zircon-scheelite structural phase transition that causes a collapse of the band-gap energ…
Ab initio quantum-chemical computations of the absorption cross sections of HgX2 and HgXY (X, y = Cl, Br, and I): Molecules of interest in the Earth'…
2018
13 pags., 4 figs., 2 tabs.
Long-term ISO 23936-2 sweet oil ageing of HNBR
2021
Abstract A hydrogenated nitrile butadiene rubber (HNBR) compound is subjected to ageing in a simulated oil and gas environment in accordance with ISO 23936-2 standard at two elevated temperatures (130 °C and 150 °C) for a period of up to 9 months. Shore D hardness, thermal expansion, dynamic mechanical analysis (DMA), Fourier transform infrared (FTIR) spectroscopy, compression and compression set (CS) measurements are made before and after the chemical exposure. The hardness, modulus at short times, degree of relaxation and CS increases while the coefficient of thermal expansion in HNBR tends to decrease with ageing time and temperature. Temperature is shown to impose a greater effect on th…
Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties
2019
RD and FSG acknowledges the CINECA award (HP10CTG8YY) under the ISCRA initiative, for the availability of high performance computing resources and support.
Hybrid density functional theoretical study of NASICON-type NaxTi2(PO4)3 (x = 1–4)
2020
Sodium Super Ionic Conductor (NASICON) structured phosphate framework compounds represent a very attractive class of materials for their use as Na-ion battery electrodes. A series of NASICON-structured NaxTi2(PO4)3 compounds corresponding to varying degrees of sodiation (x = 1–4) have been investigated using high-level hybrid density functional theory calculations using the Linear Combination of Atomic Orbitals and Gaussian-type basis set formalism together with hybrid B1WC and HSE06 exchange–correlation functionals. Using primitive cells of NaxTi2(PO4)3 compounds with different stoichiometry, sodium sublattice structure and titanium oxidation states are constructed and analyzed using group…