Electronic structure of a potential optical crystal YBa3B9O18: Experiment and theory

Abstract

Using valence electron energy loss spectroscopy and ab initio band structure calculations, we have studied the basic electronic structure of a potential optical crystal YBa3B9O18. Its optical band gap Eg is experimentally estimated as 6.3eV and the origins of the individual interband transitions have been identified. In addition, the theoretical calculation reveals the strong anisotropic characteristic of the material band structure, accounting for its large birefringence.