Quantum mechanical characterization of the microscopic structure and nonlinear optical properties of radiation-induced defects in a-SiO2

Shashi P. Karna; Antonio Ferreira; Robert D. Pugh; Charles P. Brothers; Babu B.K. Singaraju

doi:10.1117/12.254056

18 October 1996 Quantum mechanical characterization of the microscopic structure and nonlinear optical properties of radiation-induced defects in a-SiO2

Shashi P. Karna, Antonio Ferreira, Robert D. Pugh, Charles P. Brothers, Babu B.K. Singaraju

Author Affiliations +

Proceedings Volume 2811, Photonics for Space Environments IV; (1996) https://doi.org/10.1117/12.254056
Event: SPIE's 1996 International Symposium on Optical Science, Engineering, and Instrumentation, 1996, Denver, CO, United States

Abstract

We have used ab initio Hartree-Fock theory to characterize the microscopic structure and the nonlinear optical (NLO) properties of the over-coordinated oxygen hole center observed in radiation-exposed SiO₂ films. Our calculations indicate that a proton (H⁺) forms a stable bond with a divalent oxygen atom in the Si-O-Si network at an equilibrium r(O-H) approximately equals 1.005 angstrom and also leads to an enhancement in the microscopic NLO response of the local structure by a factor of 4 or more. In the absence of the over-coordinating H⁺, the dipole, moment and the second-order NLO response of the Si- O-Si cluster is extremely small. Protonation of a bridging O atom distorts the electron charge cloud in the direction of the O-H bonding and also reduces the gap between the filled and the vacant energy levels. This leads to a substantial increase in the magnitude of the dipole moment vector and the component of the second-order NLO susceptibility along the O-H bond.

Citation Download Citation

Shashi P. Karna, Antonio Ferreira, Robert D. Pugh, Charles P. Brothers, and Babu B.K. Singaraju "Quantum mechanical characterization of the microscopic structure and nonlinear optical properties of radiation-induced defects in a-SiO2", Proc. SPIE 2811, Photonics for Space Environments IV, (18 October 1996); https://doi.org/10.1117/12.254056

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available