Table 2 DFT crystal-field levels on \({\mathcal{A}}\) (first row) and \({\mathcal{B}}\) (second row) site in the investigated delafossites, as well as orbital coefficients a, b on the \({\mathcal{B}}\) site. All energies in meV.
From: From basic properties to the Mott design of correlated delafossites
compound | \({\varepsilon }_{{a}_{1g}}^{{\mathcal{A,B}}}\) | \({\varepsilon }_{{e}_{g}^{\prime}}^{{\mathcal{A,B}}}\) | \({\varepsilon }_{{e}_{g}}^{{\mathcal{A,B}}}\) | a | b |
|---|---|---|---|---|---|
−1082 | −2177 | −1953 | |||
PdCoO2 | −1320 | −1415 | −465 | 0.621 | 0.784 |
−969 | −2057 | −1847 | |||
PdCrO2 | −336 | −493 | 831 | 0.586 | 0.810 |
−3195 | −4139 | −4080 | |||
AgCrO2 | −249 | −459 | 743 | 0.548 | 0.837 |
