title: The electronic structure of RbTiOPO4 and the effects of the A-site cation substitution in KTiOPO4-family crystals.
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.
authors.affiliation: Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090, Russia.
authors.forename: V V
authors.initials: VV
authors.lastname: Atuchin
authors.forename: V G
authors.initials: VG
authors.lastname: Kesler
authors.forename: Guangsi
authors.initials: G
authors.lastname: Meng
authors.forename: Z S
authors.initials: ZS
authors.lastname: Lin
mesh_terms: D002412:Cations; D003198:Computer Simulation; D004553:Electric Conductivity; D008422:Materials Testing; D008956:Models, Chemical; D008958:Models, Molecular; D010710:Phosphates / Q000737:chemistry*; D012413:Rubidium / Q000737:chemistry*; D014025:Titanium / Q000737:chemistry*
chemical_list: D002412:Cations; D010710:Phosphates; C009495:titanium dioxide; D014025:Titanium; D012413:Rubidium