Synthesis and Electronic Structures and Linear Optics of Solid State Compound SrB2O4

Abstract

AbstractThe cluster (SrB2O4)2 existing in crystalline states is employed to model the electronic structure and linear optical properties of solid state compound SrB2O4. This compound is synthesized by high temperature solution reaction, and it crystallizes in the orthorhombic space group Pbcn with cell dimensions a = 1.1995(3), b = 0.4337(1), c = 0.6575(1) nm, V = 0.34202 nm3, and Z = 4, μ = 15.14 cm−1, Dcaled = 3.36 g/cm3. The dynamic refractive indices are obtained in terms of INDO/SCI following combination with the Sum‐Over‐States method. A width of the calculated gap is 4.424 eV between the valence band and conduction band, and the calculated average refractive index is 1.980 at a wavelength of 1.065 μm. The charge transfers from O2‐ anion orbitals to Sr2+cation orbitals make the significant contributions to linear polarizability in terms of analyses of atomic state density contributing to the valence and conduction bands.