New crystalline structures for Si and Ge
- 15 November 1985
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 32 (10) , 6485-6489
- https://doi.org/10.1103/physrevb.32.6485
Abstract
A new class of crystalline structures for group-IV materials is proposed. The basic building block for all the new structures is a two-dimensionally ordered slab of atoms which can be stacked together in several distinct ways. The most stable structure obtained in this way has a 20-atom orthorhombic unit cell. For Si, the total energy for this structure is calculated to be ≃30 meV per atom higher, and the atomic density 1.3% lower, than in the diamond structure. Other structures with 16, 18, and 32 atoms per unit cell are constructed and their energetic, atomic, and electronic properties are examined. The 32-atom structure is closely related to the recently discovered allo-Ge phase.Keywords
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