Calculation on surface energy and electronic properties of CoS2
Density functional theory was employed to investigate the (111), (200), (210), (211) and (220) surfaces of CoS2. The surface energies were calculated with a sulfur environment using first-principle-based thermodynamics. It is founded that surfaces with metal atoms at their outermost layer have highe...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
The Royal Society
2020-07-01
|
| Series: | Royal Society Open Science |
| Subjects: | |
| Online Access: | https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.191653 |