Exploring the structure of solids through magic strains: prediction of a new metallic phase of Si
- 1 October 1992
- journal article
- Published by IOP Publishing in Modelling and Simulation in Materials Science and Engineering
- Vol. 1 (1) , 91-100
- https://doi.org/10.1088/0965-0393/1/1/009
Abstract
A new approach that allows thorough exploration of low-energy structures with arbitrary symmetry for any material is presented, along with an application to silicon. This approach, coupled with first-principles total-energy calculations, has led the authors to discover a previously unknown metastable structure of Si. The physical properties of this structure and the insight they afford to metallic versus covalent bonding and the nature of the amorphous and liquid phases are discussed.Keywords
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