Journal of Physics, Condensed Matter 2012-10-10

The electronic structure of RbTiOPO4 and the effects of the A-site cation substitution in KTiOPO4-family crystals.

V V Atuchin, V G Kesler, Guangsi Meng, Z S Lin

Index: J. Phys. Condens. Matter 24(40) , 405503, (2012)

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Abstract

The electronic structure of RbTiOPO(4) has been investigated with x-ray photoemission spectroscopy. Detailed photoemission spectra of the element core levels have been recorded under excitation by nonmonochromatic Al Kα radiation (1486.6 eV). The chemical bonding parameters are compared to those reported for complex titanates and phosphates. The band structures of KTiOPO(4), RbTiOPO(4), K(0.535)R(0.465)TiOPO(4) and TlTiOPO(4) have been calculated by ab initio methods and compared to available experimental results. It is found that the band structure of KTP-type phosphate crystals is weakly dependent on the nature of the A-site (A=K, Rb, Tl) element.