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

1982; American Physical Society; Volume: 26; Issue: 10 Linguagem: Inglês

10.1103/physrevb.26.5668

1095-3795

M. T. Yin, Marvin L. Cohen,

Force Microscopy Techniques and Applications

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.