The role of Kleinman Symmetry in the Simplified Bond Hyperpolarizability Model

Abstract

We have shown previously in [J. Opt. Soc. Am. 31, 526-533 (2014)] that Kleinman symmetry plays an important role when comparing the third rank tensor associated with Second Harmonic Generation (SHG) obtained from the Simplified Bond Hyperpolarizability Model (SBHM) and from group theory (GT) for diamond and zincblende lattice. In this work we show that the third rank tensor derived from the SBHM has inherently the assumption of Kleinman symmetry.