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Off-center atomic displacements in zinc-blende semiconductor

Physical Review Letters, ISSN: 0031-9007, Vol: 70, Issue: 11, Page: 1639-1642
1993
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We have studied theoretically the conditions for the occurrence of spontaneous off-center atomic displacements in pure zinc-blende semiconductors. A pseudo Jahn-Teller coupling of a chemically active valence d band with an s-like conduction band is predicted to lead to such a metastability. All-electron density functional calculations confirm that this is the case in CuCl. The unusual experimental manifestations of this metastability are outlined. © 1993 The American Physical Society.

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