Abinitiodetermination of a structural phase transition temperature
- 3 August 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 59 (5), 570-573
- https://doi.org/10.1103/physrevlett.59.570
Abstract
The temperature of the structural phase transition in GeTe is calculated complete ab initio from a model lattice-dynamical Hamiltonian that is constructed from microscopic quantum-mechanical total-energy calculations. The phase transition in the model system is studied through a renormalization-group-theory approach, leading to the prediction of a fluctuation-driven first-order transition at 657±100 K.Keywords
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