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Synthesis and Electronic Structures and Linear Optics of Solid State Compound SrB 2 O 4
Author(s) -
Zhang Hao,
Cheng WenDan,
Zheng FaKun,
Chen JiuTong
Publication year - 2001
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20010190703
Subject(s) - chemistry , valence (chemistry) , orthorhombic crystal system , polarizability , band gap , atomic orbital , conduction band , crystallography , electronic structure , ion , refractive index , analytical chemistry (journal) , atomic physics , molecular physics , computational chemistry , crystal structure , condensed matter physics , optics , molecule , physics , organic chemistry , chromatography , quantum mechanics , electron
The cluster (SrB 2 O 4 ) 2 existing in crystalline states is employed to model the electronic structure and linear optical properties of solid state compound SrB 2 O 4 . 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 nm 3 , and Z = 4, μ = 15.14 cm −1 , D caled = 3.36 g/cm 3 . 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 O 2‐ anion orbitals to Sr 2+ cation orbitals make the significant contributions to linear polarizability in terms of analyses of atomic state density contributing to the valence and conduction bands.