JAHN-TELLER INSTABILITY WITH ACCIDENTAL DEGENERACY

The Jahn-Teller theorem predicts that orbitally degenerate complexes in solids can lower their energy by a distortion which lowers their symmetry. Exact degeneracy is not necessary for this instability; usually it suffices if the actual separation of the energy levels involved is less than the energy reduction which would result if they were exactly degenerate. We discuss various cases of accidental degeneracy in cubic and tetrahedral systems. With accidental degeneracy it is possible to get mixed distortions which involve both trigonal and tetragonal distortions. These have probably been observed for the negative vacancy in silicon, and possibly for the neutral vacancy in diamond. The theory is applied to both these cases, and it is compared with the earlier qualitative arguments of Watkins. © 1969.