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