We investigate by first-principles molecular dynamics the structural properties of liquid (Formula presented) i.e., (Formula presented) at (Formula presented) This composition is very close to the so-called stiffness threshold composition, at which dramatic changes in a series of experimental properties occur. The calculated total neutron structure factor is in very good agreement with experiment. The results show that liquid (Formula presented) is a good prototype of a chemically ordered network. It consists of (Formula presented) tetrahedra that are connected by either shared Se atoms or Se chains.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 1998|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics