Migration of positively charged defects in (alpha)-quartz
作者： Teodoro Laino , Davide Donadio , I-Feng W. Kuo
DOI: 10.1103/PHYSREVB.76.195210
关键词: Physics 、 Potential energy 、 Oxygen atom 、 Low energy 、 Dimer 、 Condensed matter physics 、 Oxygen deficient 、 Quartz 、 Charge (physics) 、 Molecular physics 、 Electric field
摘要: We apply a quantum-mechanics/molecular-mechanics (QM/MM) scheme to simulate the migration of charged defects in alpha-quartz. A QM/MM framework together with self-interaction correction (SIC) was used investigate stability dimer defect and E'(1) center The use SIC makes unstable alpha-quartz, agreement experimental failure identifying this defect, while effects error on E-1(') are negligible. Moreover, we conjecture that by overcoming low energy barrier, puckering mechanism (ideally heading from SIC-free calculations) can be reiterated allowing drift positive charge localized an overcoordinated oxygen atom. This process regarded as important channel structural reorganization deficient silica presence strong polarizing electric fields.
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