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Theoretical Description of High-Pressure Phases of Semiconductors |
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| Authors: | R. J. Needs A. Mujica |
| Affiliation: | 1. TCM Group, Cavendish Laboratory , University of Cambridge , Madingley Road, Cambridge , CB3 0HE , UK E-mail: rn11@phy.cam.ac.uk;2. Departamento de Física Fundamental II , Universidad de La Laguna , La Laguna, Tenerife , E-38205 , Spain |
| Abstract: | First-principles ( ab initio ) electronic structure calculations allow detailed studies of the energetics of materials under high pressures. Here we illustrate some of the important themes using mainly examples from work on Si and Ge. |
| Keywords: | High Pressure Phase Transitions Density Functional Theory Calculations |