title: X-ray diffraction, crystal structure, and spectral features of the optical susceptibilities of single crystals of the ternary borate oxide lead bismuth tetraoxide, PbBiBO4.
abstract: The all-electron full-potential linearized augmented plane-wave method has been used for an ab initio theoretical study of the band structure, the spectral features of the optical susceptibilities, the density of states, and the electron charge density for PbBiBO4. Our calculations show that the valence-band maximum (VBM) and conduction-band minimum (CBM) are located at the center of the Brillouin zone, resulting in a direct energy gap of about 3.2 eV. We have synthesized the PbBiBO4 crystal by employing a conventional solid-state reaction method. The theoretical calculations in this work are based on the structure built from our measured atomic parameters. We should emphasize that the observed experimental X-ray diffraction (XRD) pattern is in good agreement with the theoretical one, confirming that our structural model is valid. Our calculated bond lengths show excellent agreement with the experimental data. This agreement is attributed to our use of full-potential calculations. The spectral features of the optical susceptibilities show a small positive uniaxial anisotropy.
authors.affiliation: Institute of Physical Biology, South Bohemia University, Nove Hrady 37333, Czech Republic. maalidph@yahoo.co.uk
authors.forename: Ali Hussain
authors.initials: AH
authors.lastname: Reshak
authors.forename: I V
authors.initials: IV
authors.lastname: Kityk
authors.forename: S
authors.initials: S
authors.lastname: Auluck
authors.forename: Xuean
authors.initials: X
authors.lastname: Chen
mesh_terms: D001881:Borates / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D055620:Optical Phenomena; D011789:Quantum Theory; D012680:Sensitivity and Specificity
chemical_list: D001881:Borates; C542099:lead bismuth borate