Phys. Rev. B 60, 13261–13264 (1999)Polytypic transformations in SiC: An ab initio studyReceived 6 July 1999; published in the issue dated 15 November 1999 Solid-solid phase transitions in SiC between two polytypes are investigated within an ab initio density-functional scheme, starting from a model based upon dislocations. As an example, the transformation from 6H SiC into the 3C polytype is studied in detail. The energy barrier for twinning a tetrahedron is calculated to be about 0.77 eV per bond. It indicates that the dislocation mechanism may be responsible for the temperature- and deformation-induced transitions observed experimentally. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.60.13261
DOI:
10.1103/PhysRevB.60.13261
PACS:
61.50.Ks, 61.72.Bb, 64.70.Kb
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