Ab initio calculation of phase boundaries in iron along the bccfcc transformation path and magnetism of iron overlayers
Abstract
A detailed theoretical study of magnetic behavior of iron along the bccfcc (Bain's) transformation paths at various atomic volumes, using both the local spindensity approximation (LSDA) and the generalized gradient approximation (GGA), is presented. The total energies are calculated by the spinpolarized fullpotential 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 γFe 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