First-principles investigation of positively charged and neutral oxygen vacancies in amorphous silica

The structural parameters, electron localization functions, electron paramagnetic resonance (EPR) parameters, formation energies, and thermodynamic transition levels of various oxygen vacancy defects in amorphous silica are comprehensively and integrally investigated by using density functional theo...

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Veröffentlicht in:	The Journal of chemical physics 2024-07, Vol.161 (3)
Hauptverfasser:	Wang, Yuqi, Zhao, Yaolin, Chen, Zhongcun, Jia, Ziqi, Tong, Dayin, Nie, Shaowei, Han, Zitong
Format:	Artikel
Sprache:	eng
Schlagworte:	Amorphous structure Atomic structure Configurations Defects Density functional theory Dimers Electron paramagnetic resonance Electron transport First principles Free energy Functionals Heat of formation Localization Molecular structure Oxygen Parameter identification Silicon dioxide Thermodynamics
Online-Zugang:	Volltext
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