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Publications in 2021 

ABSTRACT: We performed, to the best of our knowledge, the world’s first first-principles calculations for the WO2-terminated cubic WO3 (001) surface and analyzed the systematic trends in the WO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) surface ab initio calculations. According to our first principles calculations, all WO2 or TiO2-terminated WO3, SrTiO3, BaTiO3, PbTiO3 and CaZrO3 (001) surface upper-layer atoms relax inwards towards the crystal bulk, while all second-layer atoms relax upwards. The only two exceptions are outward relaxations of first layer WO2 and TiO2-terminated WO3 and PbTiO3 (001) surface O atoms. The WO2 or TiO2-terminated WO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) surface-band gaps at the Γ–Γ point are smaller than their respective bulk-band gaps. The Ti–O chemical bond populations in the SrTiO3, BaTiO3, PbTiO3 and CaTiO3 bulk are smaller than those near the TiO2-terminated (001) surfaces. Conversely, the W–O chemical bond population in the WO3 bulk is larger than near the WO2-terminated WO3 (001) surface.

Crystals 2021, 11(4), 455.
DOI: 10.3390/cryst11040455
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ABSTRACT: Gallium oxide β-Ga2O3 is an important wide-band gap semiconductor. In this study, we have calculated the formation energy and transition levels of oxygen vacancies in β-Ga2O3 crystal using the B3LYP hybrid exchange-correlation functional within the LCAO-DFT approach. The obtained electronic charge redistribution in perfect Ga2O3 shows notable covalency of the Ga-O bonds. The formation of the neutral oxygen vacancy in β-Ga2O3 leads to the presence of deep donor defects with quite low concentration. This is a clear reason why oxygen vacancies can be hardly responsible for n-type conductivity in β-Ga2O3.

Latv. J. Phys. Tech. Sci., 2021, 58, n2, pp. 3-10.
DOI: doi.org/10.2478/lpts-2021-0007
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ABSTRACT: Layered 2D van der Waals (vdW) materials such as graphene and transition metal dichalcogenides have recently gained a great deal of scientific attention due to their unique properties and prospective applications in various fields such as electronics and optoelectronics, sensors and energy. As a direct bandgap semiconductor in both bulk and monolayer forms, ReS2 stands out for its unique distorted octahedral structure that results in distinctive anisotropic physical properties; however, only a few scalable synthesis methods for few-layer ReS2 have been proposed thus far. Here, the growth of high-quality few-layer ReS2 is demonstrated via sulfurization of a pre-deposited rhenium oxide coating on different semiconductor material nanowires (GaN, ZnS, ZnO). As-produced core-shell heterostructures were characterized by X-ray diffraction, scanning and transmission electron microscopy, micro-Raman spectroscopy and X-ray absorption spectroscopy. Experimental characterizations were supported by total energy calculations of the electronic structure of ReS2 nanosheets and GaN, ZnS, and ZnO substrates. Our results demonstrate the potential of using nanowires as a template for the growth of layered vdW materials to create novel core-shell heterostructures for energy applications involving photocatalytic and electrocatalytic hydrogen evolution.

Applied Surface Science, Volume 536, 15 January 2021, 147841.
DOI: 10.1016/j.apsusc.2020.147841
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ABSTRACT: We combined the hybrid density functional theory (DFT) calculations and X-ray absorption spectroscopy (XAS) experiments in the study of the local atomic structure around Ir ions in ZnO thin films with different iridium content. This was then used in the first principles analysis of the thermoelectric properties of material. The emphasis has been put on the conditions for a positive Seebeck coefficient and p-type electrical conductivity as the functions of the Fermi level. We studied both computationally and experimentally several possible IrOx polyhedra (complexes) with a different number of surrounding oxygens and Ir oxidation states, including those with the formation of peroxide ions (O22−). In particular, octahedral coordination of iridium ions was identified by reverse Monte Carlo (RMC) simulations of the Ir L3-edge EXAFS spectra of ZnO:Ir thin films as the predominant complex, which is supported by the calculated lowest interstitial oxygen incorporation energies. All the calculated IrOx (x = 4, 5, 6) complexes, regardless of Ir the oxidation state, demonstrate potential for p-type conduction if the Fermi level (μF) falls in the range of 0–0.8 eV from the valence band maximum (VBM) and the Ir concentration is high enough (12.5% in the present DFT calculations). Even though the corresponding calculated Seebeck coefficient (S) around 80–89 μV K−1 slightly exceeds the experimental values, we emphasise the presence of an important plateau in the dependence of S on μF in this range for two complexes with the formation of peroxide ions (O22−). We predicted also that peroxide ions O22− are characterized by the calculated phonon frequencies of 810–942 cm−1 in agreement with our previous Raman experimental results. In this light, we discuss the high sensitivity of calculated S(μF) dependences to the atomic and electronic structure.

Journal of Materials Chemistry C, 2021, Accepted Manuscript.
DOI: 10.1039/D1TC00223F
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ABSTRACT: The discovery of superconductivity above 250 K at high pressure in LaH10 and the prediction of overcoming the room temperature threshold for superconductivity in YH10 urge for a better understanding of hydrogen interaction mechanisms with the heavy atom sublattice in metal hydrides under high pressure at the atomic scale. Here we use locally sensitive X-ray absorption fine structure spectroscopy (XAFS) to get insight into the nature of phase transitions and the rearrangements of local electronic and crystal structure in archetypal metal hydride YH3 under pressure up to 180 GPa. The combination of the experimental methods allowed us to implement a multiscale length study of YH3: XAFS (short-range), Raman scattering (medium-range) and XRD (long-range). XANES data evidence a strong effect of hydrogen on the density of 4d yttrium states that increases with pressure and EXAFS data evidence a strong anharmonicity, manifested as yttrium atom vibrations in a double-well potential.

Nat. Commun. 12 (2021) 1765.
DOI: 10.1038/s41467-021-21991-x
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Institute of Solid State Physics, University of Latvia, Thin Films Laboratory