Abstract
The local atomic order of semiconducting liquid GeTe is studied using first-principles molecular-dynamics simulations. Our work points out a high degree of alternating chemical order in the liquid and demonstrates the presence of a Peierls distortion close above the melting temperature. This distortion, absent in the high temperature crystalline structure of NaCl type, is a remnant of the atomic arrangement in the low temperature crystalline phase. It disappears slowly with temperature, as the liquid evolves from a semiconducting to a metallic state.
- Received 4 January 2000
DOI:https://doi.org/10.1103/PhysRevLett.85.1950
©2000 American Physical Society