Departmental Papers (MSE)

Document Type

Journal Article

Date of this Version

2-1-2001

Publication Source

Phyiscal Review B

Volume

63

Issue

5

Start Page

052405

DOI

10.1103/PhysRevB.63.052405

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 distortionc/aand 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.

Copyright/Permission Statement

©2001 American Physical Society. All rights reserved.

Share

COinS
 

Date Posted: 25 May 2016

This document has been peer reviewed.