Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge

M. T. Yin and Marvin L. Cohen

Phys. Rev. B 26, 5668 – Published 15 November 1982

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.

• Received 29 March 1982

DOI:https://doi.org/10.1103/PhysRevB.26.5668

©1982 American Physical Society

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