- Article
Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective
- Weiyong Cui,
- Yibing Zhang,
- Jianhua Chen,
- Cuihua Zhao,
- Yuqiong Li,
- Ye Chen and
- Ming-Hsien Lee
First-principle calculations were used to investigate the surface structure and electronic properties of sulfide (pyrite, galena, and sphalerite) and oxide minerals (hematite, cerussite, and smithsonite). Surface relaxation and Femi energy, as well a...