Ab initio calculations of optical characteristics of twofold-coordinated silicon and germanium atoms in doped silica glass

Glass Physics and Chemistry

Volumn 25, Issue 2, 1999, Pages 111-119

  Zyubin, A S ^a   Sulimov, V B ^b  

^a RUSSIAN ACADEMY OF SCIENCES   (Russian Federation)

^b FIBER OPTICS RESEARCH CENTER   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0033239476     PISSN: 10876596     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (34)

1. Kashyap, R., Photosensitive Optical Fibers: Devices and Applications, Opt. Fiber Technol., 1994, vol. 1, pp. 17-34.
2. Poumellec, B. and Kherbouche, F., The Photorefractive Bragg Gratings in the Fibers for Telecommunications, J. Phys. III, 1996, vol. 6, pp. 1595-1624.
3. Sulimov, V.B. and Sokolov, V.O., Cluster Modeling of the Neutral Oxygen Vacancy in Pure Silicon Dioxide, J. Non-Cryst. Solids, 1995, vol. 191, pp. 260-280.
4. 2 System, Phys. Status Solidi B, 1996, vol. 196, pp. 175-192.
5. Snyder, K.C. and Fowler, W.B., Oxygen Vacancy in α-Quartz: A Possible Bi- and Metastable Defect, Phys. Rev. B: Condens. Matter, 1993, vol. 48, no. 18, pp. 13238-13243.
6. Sulimov, V.B., Sokolov, V.O., Dianov, E.M., and Poumellec, B., Photoinduced Structural Transformation in Silica Glass: Mechanism for UV-Written Refractive Index Gratings, in Photosensitivity and Quadratic Nonlinearity in Glass Waveguide: Fundamentals and Applications, (Technical Digest Series), Washington DC: Optical Society of America, 1995, vol. 22, pp. PD3-1-PD3-5 (Post-Deadline Papers).
7. Sulimov, V.B., Sokolov, V.O., Dianov, E.M., and Poumellec, B., Photoinduced Structural Transformation in Silica Glass: The Role of Oxygen Vacancies in the Mechanism for UV-Written Refractive Index Gratings, Phys. Status Solidi A, 1996, vol. 158, pp. 155-160.
8. Sulimov, V.B., Sokolov, V.O., Dianov, E.M., and Poumellec, B., Photoinduced Structural Transformations in Silica Glass: the Role of Oxygen Vacancies in the Mechanism of Formation of Refractive Index Gratings by UV Irradiation of Optical Fibers, Quantum Electronics, 1996, vol. 26, no. 11, pp. 988-993.
9. Carbonaro, C.M., Fiorentini, V., and Massida, S., Ab initio Study of Oxygen Vacancies in α-Quartz, J. Non-Cryst. Solids, 1997, vol. 221, pp. 89-96.
10. Pacchioni, G. and Ierano, G., On the Origin of the 5.0 and 7.6 eV Absorption Bands in Oxygen Deficient α-Quartz and Amorphous Silica: A First Principles Quantum-Chemical Study, J. Non-Cryst. Solids, 1997, vol. 216, pp. 1-9.
11. Stefanov, B.B. and Raghavachari, K., Photoabsorption of the Neutral Oxygen Vacancy in Silicate and Germanosilicate Glasses: First-Principles Calculations, Phys. Rev. B: Condens. Matter, 1997, part I, vol. 56, no. 9, pp. 5035-5038.
12. Sokolov, V.O. and Sulimov, V.B., Theory of Twofold Coordinated Silicon and Germanium Atoms in Solid Silicon Dioxide, Phys. Status Solidi B, 1994, vol. 186, pp. 185-198.
13. Zhang, B.L. and Raghavachari, K., Photoabsorption and Photoluminescence of Divalent Defects in Silicate and Germanosilicate Glasses: First-Principles Calculations, Phys. Rev. B: Condens. Matter, 1997, part II, vol. 55, no. 24, pp. R15993-R15996.
14. 2, Phys. Rev. B: Condens. Matter, 1998, vol. 57, pp. 818-832.
15. Carsky, P. and Urban, M., Ab Initio Calculations: Methods and Applications in Chemistry, in Lecture Notes in Chemistry, Berlin: Springer, 1980, vol. 16.
16. n Molecules, J. Phys. Chem., 1985, vol. 89, pp. 2198-2203.
17. Clark, T., A Handbook of Computational Chemistry, New York: John Wiley, 1985. Translated under the title Komp'yuternaya khimiya, Moscow: Mir, 1990.
18. Clark, T., A Handbook of Computational Chemistry, New York: John Wiley, 1985. Translated under the title Komp'yuternaya khimiya, Moscow: Mir, 1990.
19. Frisch, M.J. and Frisch, E., Exploring Chemistry with Electronic Structure Methods, Pittsburgh (PA): Gaussian, 1995.
20. Hehre, W.J., Ditchfield, R., and Pople, J.A., Self-Consistent Molecular Orbital Methods: XII. Further Extensions of Gaussian Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules, J. Chem. Phys., 1972, vol. 56, pp. 2257-2261.
21. Frisch, M.J., Pople, J.A., and Binkley, J.S., Self-Consistent Molecular Orbital Methods: 25. Supplementary Functions for Gaussian Basis Sets, J. Chem. Phys., 1984, vol. 80, pp. 3265-3269.
22. Huzinaga, S., Andzelm, J., Klobukowski, M., et al., Gaussian Basis Sets for Molecular Calculations, Amsterdam: Elsevier, 1984.
23. Hay, P.J., Gaussian Basis Sets for Molecular Calculations, J. Chem. Phys., 1977, vol. 66, pp. 4377-4384.
24. Krishnan, R., Binkley, J.S., Seeger, R., and Pople, J.A., Self-Consistent Molecular Orbital Methods: XX. A Basis Set for Correlated Wavefunctions, J. Chem. Phys., 1980, vol. 72, no. 1, pp. 650-654.
25. Foresman, J.B., Head-Gordon, M., Pople, J.A., and Frisch, M.J., Toward a Systematic Molecular Orbital Theory for Excited States, J. Chem. Phys., 1992, vol. 96, p. 135.
26. Frisch, M.J., Ragazos, I.N., Robb, M.A., and Schlegel, H.B., An Evaluation of Three Direct MC-SCF Procedures, Chem. Phys. Lett., 1992, vol. 189, no. 6, pp. 524-528.
27. Pople, J.A., Binkley, J.S., and Seeger, R., Theoretical Models Incorporating Electron Correlation, Int. J. Quantum Chem., Quantum Chem. Symp., 1976, no. 10, pp. 1-19.
28. Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Matsunaga, N., Nguyen, K.A., Su, S.J., Windus, T.L., Dupuis, M., and Montgomery, J.A., General Atomic and Molecular Electronic Structure System, J. Comput. Chem., 1993, vol. 14, p. 1347.
29. Frisch, M.J., Trucks, G.W., Schlegel, H.B., et al., Gaussian 94 (Revision D.1), Pittsburgh (PA): Gaussian, 1995.
30. Skuja, L.N., Direct Observation of the Singlet-to-Triplet Excitation of Oxygen-Deficient Centers in Pure Silicon Dioxide, J. Non-Cryst. Solids, 1994, vol. 167, pp. 229-233.
31. 2: A Luminescence Study, J. Non-Cryst. Solids, 1992, vol. 149, no. 1, pp. 77-95.
32. Weeks, R.A., Paramagnetic Resonance of Lattice Defects in Irradiated Quartz, J. Appl. Phys., 1956, vol. 27, no. 11, pp. 1376-1381.
33. Nelson, C.M. and Weeks, R.A., Trapped Electrons in Irradiated Quartz and Silica: I. Optical Absorption, J. Am. Ceram. Soc., 1960, vol. 43, no. 8, pp. 396-399.
34. 2 Glasses, Jpn. J. Appl. Phys., Part 2, 1996, vol. 35, no. 2B, pp. L234-L236.