Article ID Journal Published Year Pages File Type
6877765 Journal of Molecular Graphics and Modelling 2013 7 Pages PDF
Abstract

- Band gap of biotite micas are accurately predicted.
- Effect of Fe2+ cation on the band structure of micas is described.
- Fe2+ content substantially reduces the band gap of biotite.
- Dielectric constant of biotite is calculated using a coupled scheme.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Hybrid density functional based study on the band structure of trioctahedral mica and its dependence on the variation of Fe2+ content
Authors
, , , ,