Calculated value of chemical shift of Cu in CASTEP first principles | ||||
| U = 0 eV | U = 4 eV | U = 7.5 eV | U = 10 eV |
| PBE ISO_SHIFT | PBE ISO_SHIFT | PBE ISO_SHIFT | PBE ISO_SHIFT |
Cu2Se | 2131.94 | 2128.97 | 2131.38 | 2129.37 |
Cu2S | 205.90 | 205.99 | 206.43 | 206.67 |
Cu2Te | 874.90 | 874.82 | 874.86 | 874.35 |