Publication details
Structure and magnetism of iron and iron overlayers from the first principles
| Authors | |
|---|---|
| Year of publication | 2001 |
| Type | Article in Proceedings |
| Conference | Proc. 3rd Int. Conf. on Materials Structure & Micromechanics of Fracture |
| MU Faculty or unit | |
| Citation | |
| Field | Solid matter physics and magnetism |
| Keywords | ab initio; iron overlayers; magnetism |
| Description | A detailed theoretical study of magnetic behavior of iron along the bcc-fcc (Bain's) transformation paths at various atomic volumes 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 calculated phase boundaries are used to predict the lattice parameters and magnetic states of iron overlayers on various (001) substrates. |