Phys. Rev. B 26, 5668–5687 (1982)Theory of static structural properties, crystal stability, and phase transformations: Application to Si and GeReceived 29 March 1982; published in the issue dated 15 November 1982 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. © 1982 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.26.5668
DOI:
10.1103/PhysRevB.26.5668
PACS:
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