Influence of the Jahn-Teller effect on the electronic band structure of boron-rich solids containing B12 icosahedra

Abstract

The Jahn‐Teller effect is shown to be the fundamental reason of the general distortion of the B12 icosahedra in molecular and crystalline structures. In consequence of the Jahn‐Teller effect the degeneracy of the upermost partly occupied energy level is lifted, and occupied and unoccupied states become separated. This explains the semiconductor behavior of the boron‐rich solids with icosahedral structure elements, and moreover it allows to interpret their structure‐overlapping electronic properties consistently.