showing 6 related works from this author
A comprehensive study of structure and properties of nanocrystalline zinc peroxide
2022
Abstract Nanocrystalline zinc peroxide (nano-ZnO2) was synthesized through a hydrothermal process and comprehensively studied using several experimental techniques. Its crystal structure was characterized by X-ray diffraction, and the average crystallite size of 22 nm was estimated by Rietveld refinement. The temperature-dependent local environment around zinc atoms was reconstructed using reverse Monte Carlo (RMC) analysis from the Zn K-edge X-ray absorption spectra. The indirect band gap of about 4.6 eV was found using optical absorption spectroscopy. Lattice dynamics of nano-ZnO2 was studied by infrared and Raman spectroscopy. In situ Raman measurements indicate the stability of nano-ZnO…
Dopant solubility in ceria: alloy thermodynamics combined with the DFT+U calculations
2018
This research was partly funded by the Russian Science Foundation (under the project 14-43-0005) and ERA-NET HarvEnPiez project, with the computer resources provided by Stuttgart Supercomputing Centre (Project DEFTD 12939). A. C. also acknowledges financial support from the University of Latvia Foundation (Arnis Riekstins’s ‘‘MikroTik’’ donation). Authors thank R. Merkle, A. Popov for fruitful discussions.
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 calculations on CeO2 doped with Tb3+ ions
2019
This research was funded by the Latvian Council of Science (under the grant project lzp-2018/1-0147). Authors thank W. Chueh, J. Serra, R. Merkle, A. Popov for fruitful discussions.
The local atomic structure and thermoelectric properties of Ir-doped ZnO: hybrid DFT calculations and XAS experiments
2021
We greatly acknowledge the financial support via the ERAF Project No. 1.1.1.1/18/A/073. Calculations have been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme. A. C. gratefully acknowledges the technical support received from KTH-PDC. 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
Ab initio calculations of doped TiO2 anatase (101) nanotubes for photocatalytical water splitting applications
2016
Abstract TiO 2 (titania) is one of the promising materials for photocatalytic applications. In this paper we report on recently obtained theoretical results for N and S doped, as well as N+S co-doped 6-layer (101) anatase nanotube (NT). First principles calculations in our study have been performed using a modified B3LYP hybrid exchange-correlation functional within density functional theory (DFT). Here we discuss the energy of defect formation mechanism and electronic band structure for nanotubes under study. We also report on influence of dopant concentration on the NT's band structure and discuss the defect–defect interactions.