Shortest chemical bond length as a criterion for searching new noncentrosymmetric phosphate crystals

Abstract A set of available experimental data on crystal structure of simple and binary phosphates, >270 compounds, have been observed with using criterion of the shortest chemical bond between cations and oxygen. A correlation between the magnitude of nonlinear optical susceptibility χ (2) and the combination of chemical bonds has been discussed. Criteria for searching phosphate compounds with high χ (2) have been revealed.

[1]  Galen D. Stucky,et al.  The potassium titanyl phosphate structure field: a model for new nonlinear optical materials , 1989 .

[2]  Dongfeng Xue,et al.  Dielectric properties of I-III- VI 2 -type chalcopyrite semiconductors , 2000 .

[3]  P. Halasyamani,et al.  Structural modulation of molybdenyl iodate architectures by alkali metal cations in AMoO3(IO3) (A = K, Rb, Cs): a facile route to new polar materials with large SHG responses. , 2002, Journal of the American Chemical Society.

[4]  P. Halasyamani,et al.  Synthesis, Structure, and Characterization of a New Second-Harmonic-Generating Tellurite: Na2TeW2O9 , 2002 .

[5]  Jiao Y. Y. Lin,et al.  Theoretical calculations and predictions of the nonlinear optical coefficients of borate crystals , 2001 .

[6]  Herman Vanherzeele,et al.  Potassium titanyl phosphate: properties and new applications , 1989 .

[7]  Siyuan Zhang,et al.  Hardness of covalent crystals. , 2003, Physical review letters.

[8]  J. Dunitz.  Are crystal structures predictable? , 2003, Chemical communications.

[9]  P. Becker.  A contribution to borate crystal chemistry: Rules for the occurrence of polyborate anion types , 2001 .

[10]  B. F. Levine,et al.  Bond-Charge Calculation of Nonlinear Optical Susceptibilities for Various Crystal Structures , 1973 .

[11]  W. Wallnöfer,et al.  Material properties of GaPO4 and their relevance for applications , 2001 .

[12]  Takayuki Komatsu,et al.  Polarizability, Optical Basicity and O1s Binding Energy of Simple Oxides , 1999 .

[13]  D. Xue,et al.  Calculation of Second-Order Nonlinear Optical Coefficients of KTiOPO4and KTiOAsO4 , 1999 .

[14]  J. Fourquet,et al.  LiNbWO6: Crystal structure of its two allotropic forms , 1988 .

[15]  S. K. Kurtz,et al.  A Powder Technique for the Evaluation of Nonlinear Optical Materials , 1968 .

[16]  G. Blasse,et al.  Bond-orbital calculations of the non-linear optical response of lithium niobate-related compounds , 1995 .