Ab Initio Study of the Dynamical Si-O Bond Breaking Event in   alpha-Quartz

doi:10.1088/0256-307X/32/10/107803

CORC > 北京大学 > 工学院

	Ab Initio Study of the Dynamical Si-O Bond Breaking Event in alpha-Quartz
	Su Rui ; Zhang Hong ; Han Wei ; Chen Jun
刊名	CHINESE PHYSICS LETTERS
	2015
关键词	AUGMENTED-WAVE METHOD MOLECULAR-DYNAMICS SILICA BAND CENTERS GLASS
DOI	10.1088/0256-307X/32/10/107803
英文摘要	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.; National Natural Science Foundation of China [10744048, 11202032]; Defense Industrial Technology Development Program of China [B1520132013]; SCI(E); 中国科技核心期刊(ISTIC); ARTICLE; jun_chen@iapcm.ac.cn; 10; 32
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/415899]
专题	工学院
推荐引用方式 GB/T 7714	Su Rui,Zhang Hong,Han Wei,et al. Ab Initio Study of the Dynamical Si-O Bond Breaking Event in alpha-Quartz[J]. CHINESE PHYSICS LETTERS,2015.
APA	Su Rui,Zhang Hong,Han Wei,&Chen Jun.(2015).Ab Initio Study of the Dynamical Si-O Bond Breaking Event in alpha-Quartz.CHINESE PHYSICS LETTERS.
MLA	Su Rui,et al."Ab Initio Study of the Dynamical Si-O Bond Breaking Event in alpha-Quartz".CHINESE PHYSICS LETTERS (2015).