Energetics of large lattice strains: Application to silicon
- 15 July 1994
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 50 (3), 1535-1540
- https://doi.org/10.1103/physrevb.50.1535
Abstract
We discuss the mathematical formalism of physically allowed lattice-invariant strains. When coupled with first-principles calculations of the energy as a function of strain, this approach becomes a powerful tool for understanding large lattice strains in solids. We also present an application of this tool to explore deformations of silicon, which predicts, to our knowledge, a previously unknown metastable structure. The physical properties of this structure are described and a method for obtaining it experimentally is explicitly provided.Keywords
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