Šarūnas Masys

Elastic properties of rhombohedral, cubic, and monoclinic phases of LaNiO3 by first principles calculations

By applying density functional theory (DFT) approximations, we present a firstprinciples investigation of elastic properties for the experimentally verified phases of a metallic perovskite LaNiO3. In order to improve the accuracy of calculations, at first we select the most appropriate DFT approaches according to their performance in reproducing the low-temperature crystalline structure and the electronic density of states observed for the bulk LaNiO3. Then, we continue with the single-crystal elastic constants and mechanical stability for the most common rhombohedral as well as high-temperature cubic and strain-induced monoclinic phases. Together with the calculated single-crystal elastic constants, the deduced polycrystalline properties, including bulk, shear, and Young’s moduli, Poisson’s ratio, Vickers hardness, sound velocities, Debye temperature, and anisotropy indexes, remedy the existing gap of knowledge about the elastic and mechanical behaviour of LaNiO3, at least from a theoretical standpoint.

Contribution of high-nl shells to electron-impact ionization processes

The contribution to electron-impact ionization cross sections from excitations to high-

Cascade emission in electron beam ion trap plasma

nl

Analogues of relativistic integrals: their application in R-matrix method for highly charged tungsten ions

shells and a consequent autoionization is investigated. We perform relativistic subconfiguration-average and detailed level-to-level calculations for this process. Ionization cross sections for the

On the crystalline structure of orthorhombic SrRuO3: A benchmark study of DFT functionals

{\text{W}}^{27+}

Electron-impact ionization of W26+ ion

ion are presented to illustrate the large influence of the high shells

Theoretical study of W27+ spectra in EBIT plasma

(n\ensuremath{\ge}9)

Theoretical investigation of spectroscopic properties of W27+ ion

and orbitals

Theoretical study of W20+ spectra formation in EBIT plasma

(l\ensuremath{\ge}4)

Theoretical study of lines from W13+ spectra

in the excitation-autoionization process. The obtained results show that the excitations to the high shells