B2O3 crystals investigated by plane-wave pseudopotential calculations using the generalized-gradient approximation

Within the framework of density-functional theory, plane waves, and pseudopotentials, we apply both the local-density approximation and the generalized-gradient approximation to the problem of calculating the energy difference between the two known crystal structures of B2O3. We find that only the generalized-gradient approximation can properly account for the experimental transition pressure.