arXiv subjects

A. Pishtshev

Publications and source records attributed to A. Pishtshev.

5 recordsLinked to original sources

arXiv2020

Theoretical Design of Effective Multilayer Optical Coatings Using Oxyhydride Thin Films

Rare-earth metal oxyhydride compositions are currently attracting increasing attention to develop materials with unusual optical responses. Herein, using computer simulations of the electronic and optical properties, the optical responses of two stable yttrium oxyhydride compounds, Y4H10O and YHO, are studied for the visible light range. The emphasis is on modeling macroscopic optical characteristics, which are numerically derived within a conventional scheme using refractive indices, and absorption, transmittance, and reflection spectra. The main goal is twofold: first, to simulate spectral behavior of different single-phase and two-phase oxyhydride compositions and second, to conduct a comparative analysis that could explain the features of the transmission spectra measured for different samples. Based on the obtained results, models of new optical coatings are proposed in which yttrium oxyhydrides play the key role. In the context of nonlinear optics, the frequency profile of the second-order susceptibility for the noncentrosymmetric cubic structure of Y4H10O is evaluated and it is shown that this system could exhibit large optical nonlinearity.

cond-mat.mtrl-sci↗

arXiv2017

Experimental studies of thorium ions implantation from pulse laser plasma into thin silicon oxide layers

We report the results of experimental studies related to implantation of thorium ions into thin silicon dioxide by pulsed plasma fluxes expansion. Thorium ions were generated by laser ablation from a metal target, and the ionic component of the laser plasma was accelerated in an electric field created by the potential difference (5, 10 and 15 kV) between the ablated target and SiO2/Si(001) sample. Laser ablation system installed inside the vacuum chamber of the electron spectrometer was equipped with YAG:Nd3+ laser having the pulse energy of 100 mJ and time duration of 15 ns in the Q-switched regime. Depth profile of thorium atoms implanted into the 10 nm thick subsurface areas together with their chemical state as well as the band gap of the modified silicon oxide at different conditions of implantation processes were studied by means of X-ray photoelectron spectroscopy (XPS) and Reflected Electron Energy Loss Spectroscopy (REELS) methods. Analysis of chemical composition showed that the modified silicon oxide film contains complex thorium silicates. Depending on local concentration of thorium atoms, the experimentally established band gaps were located in the range of 6.0 - 9.0 eV. Theoretical studies of optical properties of the SiO2 and ThO2 crystalline systems have been performed by ab initio calculations within hybrid functional. Optical properties of the SiO2/ThO2 composite were interpreted on the basis of Bruggeman effective medium approximation. A quantitative assessment of the yield of isomeric nuclei in "hot" laser plasma at the early stages of expansion has been performed. The estimates made with experimental results demonstrated that the laser implantation of thorium ions into the SiO2 matrix can be useful for further research of low-lying isomeric transitions in 229Th isotope with energy of 7.8(0.5) eV.

cond-mat.mtrl-sci↗

arXiv2016

FeAs$_2$ formation and electronic nematic ordering: Analysis in terms of structural transformations

By combining DFT-based computational analysis and symmetry constraints in terms of group-subgroup relations, we analysed the formation of the native crystalline structure of loellingite FeAs$_2$. We showed that the ground state of the material exhibits the ordered patterns of the electronic localization which are mainly associated with iron $3d_{x^2 - y^2}$ orbitals and can be characterized in terms of nematic-like ordering. The ordering is the result of the close interplay of the lattice and the electron degrees of freedom. In a structural aspect, it pursues an energy quest to select the orthorhombic crystal lattice attributed to the Pnnm space group. In a charge aspect, the ordering is connected with the valence charge density redistribution that not only provides a high electronic polarizability but also gives rise to an extra-large magnitude of the negative component of the dynamical p-d charge transfer.

cond-mat.mtrl-sci↗

arXiv2014

Excitons in \ce{Mg(OH)2} and \ce{Ca(OH)2} from \textit{ab initio} calculations

By using \textit{ab initio} calculations with the HSE06 hybrid functional and GW approximation combined with numerical solution of the Bethe Salpeter equation (GW-BSE) we predict the existence of diverse number of excitonic states in multifunctional hydroxides \ce{\textit{X}(OH)2} (\textit{X}= Mg and Ca) that were not previously reported experimentally or theoretically. Imaginary part of the dielectric function and reflectivity spectra show very strong peaks corresponding to the electron-hole pair states of large binding energy. The origin of the excitons is attributed to strong localization of the hole and electron associated to oxygen $2p_x, 2p_y$ occupied states as well as to oxygen and earth metal $s$ empty states, respectively. The results have important implications for different applications of the materials in optoelectronic devices.

cond-mat.mtrl-sci↗

arXiv2010

Analytic and geometric properties of photoinduced effects in noncentrosymmetric crystals: photovoltaic current and optical rectification

An original dispersion relation between the stationary coherent nonlinear optical responses by current and polarisation is obtained. The dispersion relation provides a new complimentary tool that can be employed to study light-induced charge transport models and facilitate experimental data analysis. It is shown that the origin of the coherent current and the dc-polarisation induced in a noncentrosymmetric crystal under illumination is related to the theory of the Berry phase and can be represented in terms of the renormalised geometric potentials. This renormalisation originates from the extra phase difference acquired by a carrier in the light field on the quantum transition between the electronic bands. The gauge invariance of the corresponding expressions for the current and the polarisation is demonstrated.

cond-mat.mtrl-sci↗