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Phase stability of wüstite at high pressure from first-principles linearized augmented plane-wave calculations.

We use the local spin-density approximation (LSDA) to investigate the phase stability and physical properties of stoichiometric wustite at high pressure. Highly converged total-energy calculations are presented for nonmagnetic, ferromagnetic, and antiferromagnetic, unstrained B1 and B2, and rhombohedrally strained B1 structures. We find the local magnetic moments are greatly diminished at high pressure, and we expect the LSDA to provide an accurate description of FeO at high pressure. The antiferromagnetic ground state occurs for a small rhombohedral distortion of the B1 structure