Table 1 The valence state of Fe and O atoms from the electron charge density of Py-phase at 100 GPa and 0 K
From: Altered chemistry of oxygen and iron under deep Earth conditions
FeO2 | DFT + U | HSE |
---|---|---|
Fe | 1.62 | 1.68 |
O | −0.81 | −0.84 |
y | 0.367 | 0.362 |
From: Altered chemistry of oxygen and iron under deep Earth conditions
FeO2 | DFT + U | HSE |
---|---|---|
Fe | 1.62 | 1.68 |
O | −0.81 | −0.84 |
y | 0.367 | 0.362 |