Table 1 Lattice constants, volumes, band gaps, and formation enthalpies of CuO and Cu2O obtained from experiments37,38,39,40,41and first-principles calculations with PBE + U (Ueff = 5 eV), SCAN, and R2SCAN functionals including lattice constants (a, b, and c), local magnetic moment m, band gap Eg, formation enthalpy ΔHf, and the bond length d between Cu and O.
PBE + U | SCAN | r2SCAN | ||
|---|---|---|---|---|
CuO | ||||
a (Å) | 4.468 | 4.340 | 4.588 | 4.684 |
b (Å) | 3.766 | 3.809 | 3.428 | 3.423 |
c (Å) | 5.195 | 5.151 | 5.088 | 5.190 |
β (°) | 90.77 | 92.01 | 99.29 | 99.54 |
d (Å) | 1.955 | 1.938 | 1.941 | 1.96 |
V (Å3) | 87.39 | 85.09 | 78.97 | 81.08 |
m (µB) | 0.60 | 0.54 | 0.54 | 0.68 |
Eg (eV) | 1.23 | 0.75 | 0.46 | 1.35 |
ΔHf (eV) | –1.40 | –1.55 | –1.56 | –1.62 |
Cu2O | ||||
a (Å) | 4.291 | 4.244 | 4.288 | 4.270 |
d (Å) | 1.858 | 1.838 | 1.856 | 1.85 |
V (Å3) | 79.04 | 76.46 | 78.83 | 77.83 |
Eg (eV) | 0.68 | 0.83 | 0.83 | 2.17 |
ΔHf (eV) | –1.57 | –1.55 | –1.57 | –1.77 |
