Structural Chirality and Natural Optical Activity across the -to- Phase Transition in SiO and AlPO from first-principles
This first-principles study reveals that during the -to- phase transition in SiO and AlPO, the sign of natural optical activity remains unchanged despite the reversal of the crystal's screw axis, demonstrating that optical rotation is determined by the atomic-scale helicity of the most polarizable atoms rather than the nominal handedness of the space group.