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.
New to topics? Read the docs here!