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The nature of the stereochemically active lone pair has long been in debate.Here, by application of our recently developed orbital selective externalpotential (OSEP) method, we have studied the microscopic mechanism ofstereochemically active lone pairs in various compounds. The OSEP method allowsus to shift the energy level of specific atomic orbital, therefore is helpfulto identify unambiguously the role of this orbital to the chemical and physicalproperties of the system we are interested in. Our numerical results, withcompelling proofs, demonstrate that the on-site mixing of cation valence sorbital with the nominally empty p orbitals of the same subshell is crucial tothe formation of lone pair, whereas the anion p orbital has only small effect.Our detailed investigation of Sn and Pb monochalcogenides show that structuresof these systems have significant effects on lone pairs. In return, theformation of lone pair, which can be controlled by our OSEP method, couldresult in structural instabilities of Sn and Pb monochalcogenides.

Microscopic Mechanism of Stereochemically Active Lone Pair Studied from Orbital Selective External Potential Calculation