arXiv subjects

J. Kaczkowski

Publications and source records attributed to J. Kaczkowski.

2 recordsLinked to original sources

arXiv2025

Ab initio study of pressure-induced phase transition, band gaps and X-ray photoemission valence band spectra of YVO$_4$

High-pressure induced structural transition from zircon-type phase into scheelite-type phase in YVO$_4$ is studied using ab initio calculations. Several structures with compressed volumes are evaluated, where for every considered volume the c/a ratio and atomic positions are optimised. The transition pressure and transition volume change are calculated. The reports on YVO$_4$ electronic structure and electronic band gap behaviour are followed by results of X-Ray photoemission spectra XPS calculations. Most of our theoretical predictions are compared with experimental results taken from literature.

cond-mat.mtrl-sci↗

arXiv2017

Orthorhombic phase of La$_{0.5}$Bi$_{0.5}$NiO$_{3}$ studied by first principles

The aim of presented first principles study of La$_{0.5}$Bi$_{0.5}$NiO$_{3}$ is to investigate electronic structure of orthorhombic phase Pbnm. The calculations show that metallicity and magnetism of the system are strongly related with hybridization between Ni 3d and O 2p. To improve the quality of the electronic structure description of the system, especially the treatment of correlation for the Ni 3d, we employ GGA, LDA, and GGA+U, LDA+U. The LSDA results give good agreement with experiment. Thus, the screening effects originating from the hybridized 3d and O 2p electrons are sufficiently strong that they reduce the electronic correlations in the La$_{0.5}$Bi$_{0.5}$NiO$_{3}$, making it a weakly correlated metal.

cond-mat.mtrl-sci↗