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 study the structure and magnetism of iron. The three possible structures of iron were investigated over a range of atomic volumes in three magnetic states respectively. The total energies and magnetic moments in various volumes were obtained. The relations of pressure vs volume and bulk modulus vs volume were deduced also. The structural and magnetic stability of all the possible phases was discussed in different ranges of atomic volume. The α→ε phase transition pressure was evaluated. By comparing our results with the experimental ones, they are in good agreement.