Publication details
Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers
| Authors | |
|---|---|
| Year of publication | 2001 |
| Type | Article in Periodical |
| Magazine / Source | Physical Review B |
| MU Faculty or unit | |
| Citation | |
| Field | Solid matter physics and magnetism |
| Keywords | Ab initio; iron; overlayer; phase boundaries |
| Description | A detailed theoretical study of magnetic behavior of iron along the bcc-fcc (Bain's) transformation paths at various atomic volumes, using both the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), is presented. The total energies are calculated by spin-polarized full-potential LAPW method and are displayed in contour plots as functions of tetragonal distortion $c/a$ and volume; borderlines between various magnetic phases are shown. Stability of tetragonal magnetic phases of $\gamma$-Fe is discussed. The topology of phase boundaries between the ferromagnetic and antiferromagnetic phase is somewhat similar in LSDA and GGA, however, the LSDA fails to reproduce correctly the ferromagnetic bcc ground state and yields the ferromagnetic and antiferromagnetic tetragonal states at too low volume. The calculated phase boundaries are used to predict the lattice parameters and magnetic states of iron overlayers on various (001) substrates. |