工业技术创新Issue(1)：16-20,5.DOI:10.14103/j.issn.2095-8412.2015.01.004
红柱石电子结构及弹性常数的量化计算
Quantitative Calculation of Electronic Structure and Elastic Constants of Andalusite
周会品 1周俊杰 1李文静1
作者信息
- 1. 郑州大学，化工与能源学院，河南郑州，450001
- 折叠
摘要
Abstract
Andalusite is one of the hot spots of the development of functional materials, the collector of flotation separation and mechanism research is the focus of today. This article is based on density functional theory to study the electronic structure of andalusite and calculated the elastic constants. The GGA -PW91 exchange correlation functions and energy-cutoff of 410ev are used, respectively from the density of states and band structure is analyzed. The results showed that the band gap of the andalusite value is 5.025 and the fluctuation in band is obviously, showed that the electron effective mass in this belt is small, the high degree of local area, and the composition of this bands’ atomic orbitals are strong expansion. And the bandwidth of the band depends on the direction of atomic orbitals of the cycle on the bonding strength. The stronger the banding, the greater the bandwidth; the greater the bonding is weak, the smaller the bandwidth. The analysis of the elastic constants of andalusite, attains its elastic properties, and further verified the rationality of the calculation model and parameters of this article, for further study on the subsequent andalusite and the mechanism of the collector made a very good bedding.关键词
红柱石/密度泛函理论/电子结构/弹性常数Key words
Andalusite/Density/Functional theory/Electronic structure/Elastic constants分类
通用工业技术引用本文复制引用
周会品,周俊杰,李文静..红柱石电子结构及弹性常数的量化计算[J].工业技术创新,2015,(1):16-20,5.
