Off-center atomic displacements in zinc-blende semiconductor
- 15 March 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 70 (11) , 1639-1642
- https://doi.org/10.1103/physrevlett.70.1639
Abstract
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.Keywords
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