Table 9. Relative Phase Stability of Cubic and Hexagonal Phases for C and BN Compoundsa.
| phase | Ex(G) | Ecl(G) | ΔEint(G) | ΔEself(G)b | ΔE(G) | ΔEFHI-aims(G) |
|---|---|---|---|---|---|---|
| C (cubic) | –1.208 | 0.068 | 0 | 0.146 | 0.049 | 0.009 |
| C (hex.) | –1.182 | 0.139 | 0.097 | 0 | 0 | 0 |
| BN (cubic) | –0.604 | –2.617 | 0 | B: 0 | 0.012 | 0.005 |
| N: 0.120 | ||||||
| BN (hex.) | –0.539 | –2.645 | 0.037 | B: 0.071 | 0 | 0 |
| N: 0 |
a
Values for a reference unit: G = C1C2 and G = B1N1. ΔE(G) values are referred to the most stable phase. Energies in Ha units.
b
Due to numerical difficulties integrating the total kinetic energy with mHa accuracy, atomic kinetic energies TA were scaled to recover the total kinetic energy from FHI-aims.