Structural and electronic properties of peroxy linkage defect and its interconversion in fused silica

Journal of Non-Crystalline Solids - Tập 434 - Trang 96-101 - 2016
Weizheng Wang1, Pengfei Lu1, Lihong Han1, Chunfang Zhang2, Liyuan Wu1, Pengfei Guan2, Rui Su2, Jun Chen3
1State Key Laboratory of Information Photonics and Optical Communications, Ministry of Education, Beijing University of Posts and Telecommunications, P.O. Box 72, Beijing 100876,China
2Beijing Computational Science Research Center, Beijing 100094, China
3Beijing Applied Physics and Computational Mathematics, Beijing 100088, China

Tài liệu tham khảo

Hongjie, 2013, Subsurface defects of fused silica optics and laser induced damage at 351nm, Opt. Express, 21, 12204, 10.1364/OE.21.012204 Laurence, 2012, Extracting the distribution of laser damage precursors on fused silica surfaces for 351nm, 3ns laser pulses at high fluences (20–150J/cm2), Opt. Express, 20, 11561, 10.1364/OE.20.011561 Kresse, 2012, Optical and electronic properties of Si3N4 and α-SiO2, Phys. Rev. B, 85, 045205, 10.1103/PhysRevB.85.045205 Kuo, 2006, Structure and interconversion of oxygen-vacancy-related defects on amorphous silica, Phys. Rev. Lett., 97, 066101, 10.1103/PhysRevLett.97.066101 Robertson, 1988 Nagasawa, 1987, Jpn. Effect of oxygen content on defect formation in pure-silica core fibers, J. Appl. Phys., 26, 554, 10.1143/JJAP.26.L554 Edwards, 1982, Theory of the peroxy-radical defect in a-Si02, Phys. Rev. B, 26, 6649, 10.1103/PhysRevB.26.6649 Skuja, 2001, Laser-induced color centers in silica, SPIE Int. Soc. Opt. Eng., 4347, 155 Pacchioni, 1998, Ab initio theory of optical transitions of point defects in Si02, Phys. Rev. B, 57, 818, 10.1103/PhysRevB.57.818 Stefanov, 1999, Photoabsorption of the peroxide linkage defect in silicate glasses, J. Chem. Phys., 111, 8039, 10.1063/1.480137 Raghavachari, 2002, Optical properties of point defects in SiO2 from time-dependent density functional theory, J. Chem. Phys., 116, 825, 10.1063/1.1423664 Hosono, 1990, J. Bleaching of peroxy radical in SiO2 glass with 5eV light, Non-Cryst. Solids, 116, 289, 10.1016/0022-3093(90)90705-Q Radtsig, 1999, Point defects on silica surface: structure and reactivity, Kinet. Catal., 40, 693 Weeks, 1963, 869 Boscaino, 1996, Photoluminescence band at 4.4eV in oxygen-deficient silica: temperature effects, Methods Phys. Res. B, 113, 373 Agnello, 1801, Modifications of optical absorption band of Er’ center in silica, J. Non-Cryst. Solids, 351, 2005 Ginhoven, 2003, An ab initio study of self-trapped excitons in α-quartz, J. Chem. Phys., 118, 6582, 10.1063/1.1559139 Donadio, 2001, Ab initio simulations of photoinduced interconversions of oxygen centers in amorphous silica, Phys. Rev. Lett., 87, 195504, 10.1103/PhysRevLett.87.195504 Lu, 2014, Vanadium doping on magnetic properties of H-passivated ZnO nanowires, J. Mater. Sci., 49, 3177, 10.1007/s10853-014-8020-y Meng, 2015, Structural and optical properties of point defects in a-SiO2 cluster, Commun. Theor. Phys., 64, 244, 10.1088/0253-6102/64/2/244 R.W. Godby, M. Schluter, L. J. Sham, Self-energy operators and exchange-correlation potentials in semiconductors, Phys. Rev. B. vol.37, Num.17 (1988) 10159. LARS HKDIN, New method for calculating the one-particle Green's function with application to the electron-gas problem*, Phys. Rev. vol.139, Num 3A, (1965) A796. Mozzi, 1969, The structure of vitreous silica, J. Appl. Crystallogr., 2, 164, 10.1107/S0021889869006868 Kresse, 1993, Ab initio molecular dynamics for liquid metals, Phys. Rev. B, 47, 558, 10.1103/PhysRevB.47.558 Kresse, 1994, Ab initio molecular-dynamics simulation of the liquid-metal- amorphous-semiconductor transition in germanium, Phys. Rev. B, 49, 14251, 10.1103/PhysRevB.49.14251 Perdew, 1996, Generalized gradient approximation made simple, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865 Onida, 2002, Electronic excitations: density-functional versus many-body Green's-function approaches, Rev. Mod. Phys., 74, 601, 10.1103/RevModPhys.74.601 Giordano, 2007, Electron trapping at point defects on hydroxylated silica surfaces, Phys. Rev. Lett., 99, 136801, 10.1103/PhysRevLett.99.136801 Henkelman, 2000, A climbing image nudged elastic band method for finding saddle points and minimum energy paths, J. Chem. Phys., 113, 9901, 10.1063/1.1329672 Pratt, 2005, Computational strategies for evaluating barrier heights for gas-phase reactions of lithium enolates, J. Org. Chem., 70, 4279, 10.1021/jo0503409 Boero, 2003, E' centers in alpha quartz in the absence of oxygen vacancies: a first-principles molecular-dynamics study, Phys. Rev. Lett., 91, 206401, 10.1103/PhysRevLett.91.206401 S. Agnello, G. Buscarino, F. M. Gelardi, and R. Boscaino, optical absorption band at 5.8eV associated with the E'r centers in amorphous silicon dioxide: optical absorption and EPR measurements, PHYSICAL REVIEW B 77, (2008)195206.