Uncovering the Fourier Structure of Wavefunctions in Semiconductors

Abstract: Symmetry dictates the physical properties of materials. The symmetry of the Bravais lattice defines the set of points, lines, and planes over which sets of planewaves are degenerate, upon which atomic symmetry determines the interaction potentials which may lift such degeneracies. This results in wavefunctions which are single planewaves throughout the BZ, except in the vicinity of the removed degeneracies. As optical transitions between any two planewaves are forbidden, only regions of the Brillouin zone (BZ) near these lifted degeneracies contribute to optical properties. Application to optical response of Si and other semiconductors reveals that a single band transition, with only two planewaves, well describes their dielectric properties. Further, it provides a framework to understand non-linear optical response which is demonstrated to arise from higher order degeneracy existing along high symmetry lines/points of the BZ.