Table 1.
Results of geometry optimization for Form I at 0 GPa using various functionals.
| a [Å] | b [Å] | c [Å] | Volume [Å3] | Energy [eV] | |
|---|---|---|---|---|---|
| HSE06 | 4.013 | 4.013 | 5.965 | 96.04 | −2424.267 |
| HSE03 | 4.121 | 4.121 | 5.900 | 100.21 | −2439.177 |
| LDA CA-PZ OBS | 5.030 | 5.030 | 4.505 | 113.96 | −2430.941 |
| GGA PW91 OBS | 5.267 | 5.267 | 4.632 | 128.51 | −2434.915 |
| LDA CA-PZ | 5.333 | 5.333 | 4.550 | 129.41 | −2428.225 |
| SX-LDA-CA-PZ | 5.464 | 5.464 | 4.572 | 136.51 | −2378.664 |
| GGA PBE Grimme | 5.464 | 5.464 | 4.679 | 139.68 | −2430.066 |
| GGA PBESOL | 5.559 | 5.559 | 4.628 | 143.00 | −2422.631 |
| Experimental | 5.565 | 5.565 | 4.684 | 145.06 | |
| GGA PBE TS | 5.573 | 5.573 | 4.706 | 146.17 | −2430.001 |
| GGA WC | 5.623 | 5.623 | 4.628 | 146.32 | −2427.256 |
| GGA PW91 | 5.813 | 5.813 | 4.706 | 159.03 | −2432.707 |
| GGA PBE | 5.807 | 5.807 | 4.718 | 159.12 | −2429.205 |
| GGA RPBE | 6.292 | 6.292 | 4.846 | 191.83 | −2428.408 |
| sX | 7.419 | 7.419 | 5.218 | 287.19 | −2042.342 |