Chain structure and electronic states of liquid Rb-Se mixtures byab initiomolecular-dynamics simulations
Year: 2006
Type: article
Abstract: The effects of excess electronic charges transferred from alkali metals to Se atoms on the chain structure in liquid ${\mathrm{Rb}}_{x}{\mathrm{Se}}_{1\ensuremath{-}x}$ for $x\ensuremath{\leqslant}0.5$ are investigated by means of ab initio molecular-dynamics simulations. It is found that the interaction between Se chains is enhanced by the transferred electrons, and that the average length of Se chains becomes shorter with increasing alkali-metal concentration. The shortening of Se chains is responsible for an increase of electronic states at the Fermi level, which explains the observed increase of the electrical conductivity on the addition of alkali metals. At the equiatomic concentration, there are almost no electronic states at the Fermi level due to the formation of $\mathrm{Se}_{2}{}^{2\ensuremath{-}}$ dimers. The alkali-metal-concentration dependence of the bonding properties between Se atoms is discussed in comparison with liquid alkali-metal tellurides based on a population analysis.
Source: Physical Review B
Authors: Fuyuki Shimojo, Kozo Hoshino
Institutions: Kumamoto University, Hiroshima University
Language: English
Subfield: Metals and Alloys
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1999905745