文献类型：期刊文献

中文题名：钙钛矿型复合氧化物LaCrO_(3-δ)的结构稳定性

英文题名：Structural Stability of Perovskite Type Composite Oxide LaCrO_(3-δ)

作者：邓云香[1,2];李扬[1,2];朱贻安[1,2];张敏[1,2];周兴贵[1]

机构：[1]华东理工大学化学工程联合国家重点实验室,上海200237;[2]上海市多相结构材料化学工程重点实验室,上海200237

年份：2017

卷号：33

期号：2

起止页码：123

中文期刊名：化学反应工程与工艺

外文期刊名：Chemical Reaction Engineering and Technology

收录：CSTPCD;;Scopus;北大核心:【北大核心2014】；CSCD:【CSCD_E2017_2018】；

基金：国家自然科学基金项目(21473053;91645122;U1663221)

语种：中文

中文关键词：钙钛矿;密度泛函理论;氧空穴;结构稳定性

外文关键词：perovskite; density functional theory; oxygen vacancy; structural stability

摘要：为了研究氧空穴对LaCrO_(3-δ)结构稳定性的影响,首先对La Cr O3结构中氧空穴的形成过程进行了分析,然后建立了不同氧空穴浓度下的LaCrO_(3-δ)(δ为0.125~0.875)结构,并采用基于密度泛函理论的第一性原理对氧空穴形成能和LaCrO_(3-δ)结构稳定性进行了研究。结果表明,LaCrO_(3-δ)的氧空穴形成能随着δ的升高不断增大,而结构稳定性也随之不断降低。此外,根据氧空穴形成能的相对大小,发现在最稳定的LaCrO_(3-δ)(δ为0.125~0.500)结构中,氧空穴都排布在CrO_2层。因此,LaCrO_(3-δ)结构的稳定性不仅与氧空穴浓度有关,而且与氧空穴的排布方式有关。
In order to study the effect of oxygen vacancy on the stability of LaCrO3-δstructure,the formation process of oxygen vacancies in LaCrO3structure was firstly analyzed,and then the structure of LaCrO3-δ(δ=0.125-0.875)under different oxygen vacancies concentrations was established.The vacancies formation energy and the LaCrO3-δstability were calculated by the first-principles based on the density functional theory.The results indicated that the formation energy of oxygen vacancy in LaCrO3-δincreased and the structural stability of LaCrO3-δdecreased with the increase ofδ.In addition,according to the relative size of oxygen vacancy formation energy,it was found that oxygen vacancies were arranged in the CrO2layer in the most stable LaCrO3-δ(δ=0.125-0.500)structure.