Cohesive and magnetic properties of bcc, fcc, and hcp Fe are calculated by use of the generalized gradient approximation proposed by Perdew and Wang [Phys. Rev. B 33, 8800 (1986)] and Perdew [Phys. Rev. B 33, 8822 (1986)]. Calculated results reproduce most of the fundamental cohesive properties found experimentally. For example, the pressure-induced phase transition between bcc ferromagnetic and hcp nonmagnetic phases can be successfully described.

• Received 3 August 1992

DOI:https://doi.org/10.1103/PhysRevB.46.13599