Ab initio modeling of complex amorphous transition-metal-based ceramics.

摘要: Binary and ternary amorphous transition metal (TM) nitrides oxides are of great interest because their suitability for diverse applications ranging from high-temperature machining to the production optical filters or electrochromic devices. However, understanding bonding in, electronic structure of, these materials represents a challenge mainly due d electrons in valence band. In present work, we report ab initio calculations ZrSiN materials. We focus on methodology needed interpretation automatic analysis structure, effect length calculation convergence individual quantities show that traditional form Wannier function center-based algorithm fails presence propose modified algorithm, which allows one analyze TM-based systems. observe an appearance p states?of TM atoms spectra such systems (not only but also NbOx WAuO), examine importance states character as well facilitating analysis. The results both physical phenomena computational valid wide range ceramics.