Charge ordering induced metal-semiconductor transition in Ag2BiO3: A first-principles study

	Charge ordering induced metal-semiconductor transition in Ag2BiO3: A first-principles study
	Liu XJ ; Zhang S ; Chai P ; Meng J
刊名	chemical physics letters
	2007
卷号	446 期号:4-6 页码:281-284
关键词	SUPERCONDUCTORS AG25BI3O18
ISSN号	0009-2614
通讯作者	meng j
中文摘要	accurate ab initio density-functional calculations are performed to investigate the relationship of the ground-state crystal structures and electronic properties of ag2bio3 compound. the results indicate that ag2bio3 in pnna phase, in which the bismuth atoms occupy the same wyckoff positions, exhibits metallic conductivity, while in pnn2 and pn phases, ag2bio3 exhibits semiconducting character, which is in agreement with the experimental results. charge ordering is indeed induced by the crystal inversion twin in the pnn2 phase compared with the pnna phase. in the low temperature phase pn, the charge ordering is similar to that of pnn2 phase although it is more distorted in pn phase. in addition, the calculation indicates that the charge ordering is caused in the 6s electron rearrangement.
收录类别	SCI
语种	英语
WOS记录号	WOS:000250366100008
公开日期	2010-07-13
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/14243]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Liu XJ,Zhang S,Chai P,et al. Charge ordering induced metal-semiconductor transition in Ag2BiO3: A first-principles study[J]. chemical physics letters,2007,446(4-6):281-284.
APA	Liu XJ,Zhang S,Chai P,&Meng J.(2007).Charge ordering induced metal-semiconductor transition in Ag2BiO3: A first-principles study.chemical physics letters,446(4-6),281-284.
MLA	Liu XJ,et al."Charge ordering induced metal-semiconductor transition in Ag2BiO3: A first-principles study".chemical physics letters 446.4-6(2007):281-284.