Tetrahedral doublet distortion-sign ambiguity

ID: tetrahedral-doublet-distortion-sign-ambiguity

For a linearly split orbital doublet occupied by one electron or one hole, the lower adiabatic branch has a cusp . A harmonic elastic cost produces equal minima at . Orbital degeneracy therefore establishes instability of the regular geometry, but cannot alone distinguish opposite tetragonal distortions. A symmetry-allowed cubic elastic invariant in the two-component distortion can select one sign.

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