Energy band structure and density of states for BaBiBO 4 nonlinear optical crystal

Abstract

We present results of the band structure and density of states (DOS) for BaBiBO 4 nonlinear optical single crystals, using full potential linear augmented plane wave (FP-LAPW) method. We have for the first time, performed the experimental investigations of the electronic density of the states. We have found that this crystal is a semiconductor with an indirect energy band gap. Theoretical results of the DOS spectra are in good accord with the X-ray photoelectron spectroscopy measurements with respect to peak positioning. The band structure can be thought as arising from a superposition of the BO 3 and BiO 5 clusters possessing substantially different ionicities.