FP-LMTO study of the structure and magnetism of iron under high pressures

Full-Potential-Linear-Muffin-Tin-Orbital(FP-LMTO) method was employed to st udy the structure and magnetism of iron. The three possible structures of i ron were investigated over a range of atomic volumes in three magnetic stat es respectively. The total energies and magnetic moments in various volumes were obtained. The relations of pressure vs volume and bulk modulus vs vol ume were deduced also. The structural and magnetic stability of all the pos sible phases was discussed in different ranges of atomic volume. The alpha- ->epsilon phase transition pressure was evaluated. By comparing our results with the experimental ones,they are in goad agreement.