BAND-STRUCTURE AND LINEAR OPTICAL-PROPERTIES OF KTIOPO4

The electronic structure and optical properties of KTiOPO4 have been calculated using a first-principles self-consistent method. It is shown that the electronic structure is characterized by localized molecular units of TiO6 and PO4. Effective-charge calculation shows K and Ti to be highly ionized while P is also positively ionized because of the charge transfer to O atoms. The presence of the short Ti-O bonds in KTiOPO4 has a profound effect on its electronic structure. The calculated optical properties and their anisotropy are in good agreement with recent experimental measurement.