Rebonding at coherent interfaces between rocksalt-PbTe/zinc-blende-CdTe

Details Rebonding at coherent interfaces between rocksalt-PbTe/zinc-blende-CdTe Rebonding at coherent interfaces between rocksalt-PbTe/zinc-blende-CdTe

Dec 2006

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2006njph....8..317l&link_type=abstract

New Journal of Physics, Volume 8, Issue 12, pp. 317 (2006).

Physics

11

Scientific paper

We study interfaces between highly ionic crystals with different crystal structure by means of first-principles total-energy calculations in the repeated-slab approximation, and compare the results with experimental data extracted from high-resolution transmission electron micrographs. Despite the same Bravais lattices and the electrostatic neutrality of each atomic plane, the (110) interface between rocksalt and zinc-blende crystals gives rise to the most remarkable effect, a lateral spatial offset between the two crystals due to rebonding across the interface. A strong variation is observed for the separation of the two polar (001) interfaces depending on their cation- or anion-termination. In general, the long-range electrostatic forces lead to opposite atomic displacements along the interface normal independently of the interface orientation.

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