Phys. Rev. B 60, 369–372 (1999)Tetragonal equilibrium states of ironReceived 6 January 1999; published in the issue dated 1 July 1999 First-principles total-energy calculations on tetragonal Fe show that the ferromagnetic and antiferromagnetic phases have tetragonal equilibrium states with c/a>1, the fcc value. The bulk layers of an epitaxial film of Fe on Cu(001), which are almost fcc with the Cu lattice constant, are shown to be stable in the antiferromagnetic phase, but inherently unstable in the ferromagnetic phase. The structure of tetragonal equilibrium antiferromagnetic Fe is estimated to be a=3.47Å, c=3.75Å. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.60.369
DOI:
10.1103/PhysRevB.60.369
PACS:
75.10.Lp, 75.50.Bb, 75.50.Ee, 71.15.Nc
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.