Cluster modeling of electronic structure and nonlinear properties for the optical materials (formula presented)

Physical Review B - Condensed Matter and Materials Physics

Volumn 60, Issue 16, 1999, Pages 11747-11754

  Cheng, W ^a   Chen, J ^a   Lin, Q ^a   Zhang, Q ^a   Lu, J ^a  

^a FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE OF MATTER   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 4243311550     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.60.11747     Document Type: Article

References (25)

1. C.-Z. Chen, D.-S. Gao, and C.-T. Chen, Acad. Thesis Conf. Cryst. Growth Mater. (China) B44, 107 (1979).
2. (a) C.-T. Chen, Y.-C. Wu, A.-D. Jiang, B.-C. Wu, G.-M. You, R.-k. Li, and S.-J. Lin, J. Opt. Soc. Am. B 6, 616 (1989);
3. (b) S.-J. Lin, Z. Sun, B.-C. Wu, and C.-T. Chen, J. Appl. Phys. 67, 634 (1990).
4. J.-M. Tu and D. A. Keszler, Mater. Res. Bull. 30, 209 (1995).
5. Y. Mori, I. Kuroda, S. Nakajima, T. Sasaki, and S. Nakai, Appl. Phys. Lett. 67, 1818 (1995).
6. C.-T. Chen, Y.-C. Wu, and R.-K. Li, Int. Rev. Phys. Chem. 8, 65 (1989).
7. M. L. F. Phillips, W. T. A. Harrison, T. E. Gier, G. D. Stucky, G. V. Kulkarni, and J. K. Burdett, Inorg. Chem. 29, 2158 (1990).
8. W. Y. Hsu and R. V. Kasowski, J. Appl. Phys. 73, 4104 (1993).
9. D. R. Kanis, M. A. Ratner, and T. J. Marks, J. Am. Chem. Soc. 114, 10 338 (1992).
10. S. D. Bella, M. A. Ratner, and T. J. Marks, J. Am. Chem. Soc. 114, 5842 (1992).
11. W.-D. Cheng, J.-T. Chen, J.-S. Huang, and Q.-E. Zhang, Chem. Phys. Lett. 261, 66 (1996).
12. (a) W.-D. Cheng, J.-T. Chen, J.-S. Huang, and Q.-E. Zhang, J. Chem. Soc., Faraday Trans. 92, 5073 (1996);
13. (b) W.-D. Cheng, J.-S. Huang, and J.-X. Lu, Phys. Rev. B 57, 1527 (1998).
14. J. Krogh-Moe, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 30, 1178 (1974).
15. V. H. Konig and R. Z. Hoppe, Z. Anorg. Allg. Chem. 439, 71 (1978).
16. T. Sasaki, Y. Mori, I. Kuroda, S. Nakajima, K. Yamaguchi, S. Watanabe, and S. Nakai, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 51, 2222 (1995).
17. A. D. Bacon and M. C. Zerner, Theor. Chim. Acta 53, 21 (1979).
18. M. C. Zerner, G. H. Loew, R. F. Kirchner, and U. T. Mueller-Westerhoff, J. Am. Chem. Soc. 102, 589 (1980).
19. W. P. Anderson, T. R. Cundari, and M. C. Zerner, Int. J. Quantum Chem. 39, 31 (1991).
20. W. P. Anderson, W. D. Edwards, and M. C. Zerner, Inorg. Chem. 25, 2728 (1986).
21. The input parameters are as follows. Slater exponents (Formula presented) (Formula presented) Valence-state ionization energies (Formula presented) (Formula presented) (Formula presented) B: (Formula presented) eV, (Formula presented) eV, O: (Formula presented) (Formula presented) Coulomb repulsion integrals Li: γ=4.57 eV, Cs: γ=1.75 eV, B: γ= 8.68 eV, O: γ=13.00 eV. Resonance integrals Li: β=-9.00 eV, Cs: β=-3.22 eV, B: β=-17.00 eV, O: β=-34.20 eV.
22. R. Pariser, J. Chem. Phys. 24, 250 (1956).
23. Y. Wu, T. Sasaki, S. Nakai, A. Yokotani, H. Tang, and C. Chen, Appl. Phys. Lett. 62, 2614 (1993).
24. B. Q. Li, M. A. Ratner, and T. J. Marks, J. Am. Chem. Soc. 110, 1707 (1988).
25. B. Dick, Chem. Phys. 96, 199 (1985).