Search results for "Linear combination"
showing 10 items of 132 documents
Ab initio simulations on N and S co-doped titania nanotubes for photocatalytic applications
2015
In this paper we present the results of quantum chemical modeling for energetically stable anatase (001) TiO2 nanotubes, undoped, doped, and codoped with N and S atoms. We calculate the electronic structure of one-dimensional (1D) nanotubes and zero-dimensional (0D) atomic fragments cut out from these nanotubes, employing hybrid density functional theory with a partial incorporation of an exact, nonlocal Hartree–Fock exchange within the formalism of the linear combination of atomic orbitals, as implemented in both CRYSTAL and NWChem total energy codes. Structural optimization of 1D nanotubes has been performed using CRYSTAL09 code, while the cut-out 0D fragments have been modelled using the…
First principles modeling of 3d-metal doped three-layer fluorite-structured TiO2 (4,4) nanotube to be used for photocatalytic hydrogen production
2017
This study has been supported by the EC ERA.Net RUS Plus project No. 237 WATERSPLIT, Russian Basic Research Foundation No. 16-53-76019, and additionally by the IMIS2 Program (Latvia). The authors are also indebted to R. A. Evarestov and O. Lisovski for stimulating discussions as well as to A. Chesnokov for technical assistance.
Symmetry and Models of Double-Wall BN and TiO2 Nanotubes with Hexagonal Morphology
2011
The line symmetry groups for one-periodic (1D) nanostructures with rotohelical symmetry have been applied for symmetry analysis of double-wall boron nitride and titania nano- tubes (DW BN and TiO2 NTs) formed by rolling up the stoichiometric two-periodic (2D) slabs of hexagonal structure with the same or opposite orientation of translation and chiral vectors. We have considered the two sets of commensurate DW BN and TiO2 NTs with either armchair- or zigzag-type chiralities, i.e., (n1,n1)@(n2,n2 )o r (n1,0)@(n2,0), respectively. To establish theequilibriuminterwalldistancescorrespondingtotheminimaof energy, we have varied chiral indices n1 and n2 of the constituent single-wall (SW) nanotubes…
Ab initio simulations on charged interstitial oxygen migration in corundum
2018
We have performed this work within the framework of the EUROfusion Consortium receiving funding from the European grant agreement 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Authors thank R. Vila, A.I. Popov, A. Luchshik and R.A. Evarestov for fruitful discussions. To carry out large-scale calculations, we have used the HPC supercomputer at Stuttgart University (Germany)
Consistent searches for SMEFT effects in non-resonant dijet events
2018
We investigate the bounds which can be placed on generic new-physics contributions to dijet production at the LHC using the framework of the Standard Model Effective Field Theory, deriving the first consistently-treated EFT bounds from non-resonant high-energy data. We recast an analysis searching for quark compositeness, equivalent to treating the SM with one higher-dimensional operator as a complete UV model. In order to reach consistent, model-independent EFT conclusions, it is necessary to truncate the EFT effects consistently at order $1/\Lambda^2$ and to include the possibility of multiple operators simultaneously contributing to the observables, neither of which has been done in prev…
Topological analysis of chemical bonding in the layered FePSe3 upon pressure-induced phase transitions
2020
The authors acknowledge the assistance of the University Computer Center of Saint-Petersburg State University in the accomplishment of high-performance computations. A.K. is grateful to the Latvian Council of Science project no. lzp-2018/2-0353 for financial support. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2.
First-principles LCAO study of phonons in NiWO4
2011
Abstract The electronic, structural and phonon properties of antiferromagnetic wolframite-type NiWO4 have been studied using first-principles spin-polarized LCAO calculations based on the hybrid Hartree-Fock (HF)/density functional (DFT) scheme. The influence of different percentages of HF contribution, i.e. different correlation strength, on the structure and phonon frequencies has been investigated and compared with the available experimental data.
Quantum chemical modelling of "green" luminescence in ABO $ \mathsf {_3}$ perovskites
2002
The origin of the intrinsic excitonic (“green”) luminescence in ABO3 perovskites remains a hot topic over the last quarter of a century. We suggest as a theoretical interpretation for the “green” luminescence in these crystals, the recombination of electron and hole polarons forming a charge transfer vibronic exciton. In order to check quantitatively the proposed model, we performed quantum chemical calculations using the Intermediate Neglect of Differential Overlap (INDO) method combined with the periodic defect model. The luminescence energies calculated for four perovskite crystals are found to be in good agreement with experimental data.
Electronic hamiltonian of diatomic molecules in the basis of coupled momenta eigenfunctions
1992
A systematic procedure has been developed to construct an electronic energy matrix for diatomics in the basis of antisymmetrized products of atomic wave functions represented as linear combinations of coupled momenta eigenfunctions. The exchange matrix element is expanded in powers of electronic interchange between atoms. General expressions of many-electron angular coefficients have been obtained for all types of products of one- and two-electron and overlap integrals in energy matrix elements. © 1992 John Wiley & Sons, Inc.
Interpretation of unexpected behavior of infrared absorption spectra ofScF3beyond the quasiharmonic approximation
2016
Scandium fluoride (${\mathrm{ScF}}_{3}$), having cubic ${\mathrm{ReO}}_{3}$-type structure, has attracted much scientific attention due to its rather strong negative thermal expansion (NTE) in the broad temperature range from 10 to 1100 K. Here we use the results of diffraction and extended x-ray absorption fine-structure (EXAFS) spectroscopy to interpret the influence of NTE on the temperature dependence of infrared absorption spectra of ${\mathrm{ScF}}_{3}$. Original infrared absorption and EXAFS experiments in a large temperature range are presented and interpreted using ab initio lattice dynamics simulations within and beyond quasiharmonic approximations. We demonstrate that ab initio e…