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Off-center atomic displacements in zinc-blende semiconductor

1993; American Physical Society; Volume: 70; Issue: 11 Linguagem: Inglês

10.1103/physrevlett.70.1639

1092-0145

Su‐Huai Wei, Shengbai Zhang, Alex Zunger,

Physics of Superconductivity and Magnetism

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.