| Title | Ab Initio Study of the Dynamical Si-O Bond Breaking Event in alpha-Quartz |
| Authors | Su Rui Zhang Hong Han Wei Chen Jun |
| Affiliation | Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610064, Peoples R China. Res Ctr Laser Fus, Mianyang 621900, Peoples R China. Inst Appl Phys & Computat Math, Beijing 100094, Peoples R China. Peking Univ, Ctr Appl Phys & Technol, Beijing 100871, Peoples R China. |
| Keywords | AUGMENTED-WAVE METHOD MOLECULAR-DYNAMICS SILICA BAND CENTERS GLASS |
| Issue Date | 2015 |
| Publisher | CHINESE PHYSICS LETTERS |
| Citation | CHINESE PHYSICS LETTERS.2015,32,(10). |
| Abstract | The Si-O bond breaking event in the alpha-quartz at the first triplet (T-1) excitation state is studied by using ab initio molecular dynamics (AIMD) and nudged elastic band calculations. A meta-stable non-bridging oxygen hole center and E' center (NBOHC-E') is observed in the AIMD which consists of a broken Si-O bond with a Si-O distance of 2.54 angstrom. By disallowing the re-bonding of the Si and O atoms, another defect configuration (III-Si/V-Si) is obtained and validated to be stable at both ground and excitation states. The NBOHC-E' is found to present on the minimal energy pathway of the initial to III-Si/V-Si transition, showing that the generating of the NBOHC-E' is an important step of the excitation induced structure defect. The energy barriers to produce the NBOHC-E' and III-Si/V-Si defects are calculated to be 1.19 and 1.28 eV, respectively. The electronic structures of the two defects are calculated by the self-consistent GW calculations and the results show a clear electron transition from the bonding orbital to the non-bonding orbital. |
| URI | http://hdl.handle.net/20.500.11897/415899 |
| ISSN | 0256-307X |
| DOI | 10.1088/0256-307X/32/10/107803 |
| Indexed | SCI(E) 中国科技核心期刊(ISTIC) |
| Appears in Collections: | 工学院 |
