Energy band structure and density of states for BaBiBO4 nonlinear optical crystal

We present results of the band structure and density of states (DOS) for BaBiBO4 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 BO3 and BiO5 clusters possessing substantially different ionicities.