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Polytypic transformations in SiC: An ab initio study

1999; American Physical Society; Volume: 60; Issue: 19 Linguagem: Inglês

10.1103/physrevb.60.13261

1095-3795

P. Käckell, J. Furthmüller, F. Bechstedt,

Boron and Carbon Nanomaterials Research

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.