Table 2.
Results of geometry optimization for Form IV at 3.10 GPa using various functionals.
| a [Å] | b [Å] | c [Å] | Volume [Å3] | Energy [eV] | |
|---|---|---|---|---|---|
| HSE06 | 2.771 | 6.998 | 4.439 | 86.08 | −2422.8993 |
| HSE03 | 2.826 | 7.022 | 4.471 | 88.74 | −2437.6195 |
| LDA CA-PZ OBS | 3.016 | 6.987 | 4.449 | 93.76 | −2429.3839 |
| GGA PW91 OBS | 3.211 | 7.138 | 4.585 | 105.08 | −2432.8730 |
| LDA CA-PZ | 3.344 | 7.001 | 4.547 | 106.45 | −2425.9929 |
| SX-LDA-CA-PZ | 3.476 | 7.021 | 4.559 | 111.27 | −2405.4867 |
| GGA PBE Grimme | 3.345 | 7.264 | 4.646 | 112.91 | −2427.7257 |
| GGA PBESOL | 3.523 | 7.047 | 4.619 | 114.68 | −2420.1431 |
| GGA WC | 3.545 | 7.028 | 4.617 | 115.03 | −2424.7312 |
| Experimental | 3.414 | 7.360 | 4.606 | 115.74 | |
| GGA PBE TS | 3.474 | 7.166 | 4.683 | 116.56 | −2427.5739 |
| GGA PW91 | 3.742 | 7.059 | 4.693 | 123.95 | −2429.9929 |
| GGA PBE | 3.746 | 7.069 | 4.704 | 124.58 | −2426.4854 |
| GGA RPBE | 4.110 | 7.003 | 4.806 | 138.31 | −2425.3566 |
| sX | 4.066 | 7.997 | 5.053 | 164.33 | −2038.5904 |