Molecular-dynamics simulation of the structural phase transition in
- 1 January 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 37 (1) , 236-242
- https://doi.org/10.1103/physrevb.37.236
Abstract
We have simulated the structural phase transition of one member of layered perovskitelike compounds, . This family of compounds may be thought of as being constructed from normal perovskite unit cells but with a different stacking arrangement. In recent months, this structural family has become extremely important since it is the parent structure from which the new class of high-temperature superconductors comes from. The simulation was done using ab initio potentials with no adjustable parameters. Our calculations show a specific-heat anomaly at 400 K which corresponds to an observed pseudorotation of the octahedral group. This rotation is similar to the structural phase transitions observed in the perovskite-structure family. We also postulate a dynamically disordered high-temperature structure for this compound.
Keywords
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