Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge
- 15 November 1982
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 26 (10), 5668-5687
- https://doi.org/10.1103/physrevb.26.5668
Abstract
We demonstrate that not only the static structural properties but also the crystal stability and pressure-induced phase transformations in solids can be accurately described employing an ab initio pseudopotential method within the local-density-functional formalism. With the use of atomic numbers of constituent elements and a subset of crystal structures as the only input information, the calculated structural properties of Si and Ge are in excellent agreement with experiment.Keywords
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