Abstract
We show that a structural energy difference, must include explicit symmetry-breaking changes of the electronic structure due to temperature-induced configurational excitations, and why at is not necessarily relevant to thermodynamic and mechanical modeling. In we calculate a tenfold decrease of between and structures from to states of order relevant to experiment. calculated directly from states with short-range order (8 meV) or with low partial order (7–12 meV) agree with high-T experiment (10 meV).
- Received 15 August 2000
DOI:https://doi.org/10.1103/PhysRevB.62.R11917
©2000 American Physical Society