Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers
Abstract
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 the spin-polarized full-potential linearized augmented plane waves 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 γ-Fe is discussed. The topology of phase boundaries between the ferromagnetic and antiferromagnetic phases 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 a too low volume. The calculated phase boundaries are used to predict the lattice parameters and magnetic states of iron overlayers on various (001) substrates.
- Publication:
-
Physical Review B
- Pub Date:
- February 2001
- DOI:
- 10.1103/PhysRevB.63.052405
- Bibcode:
- 2001PhRvB..63e2405F
- Keywords:
-
- 75.50.Bb;
- 71.15.Nc;
- 71.20.Be;
- Fe and its alloys;
- Total energy and cohesive energy calculations;
- Transition metals and alloys