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First principles simulations of the magnetic and structural properties of Iron

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  • V. García-Suárez
  • C. Newman
  • C. Lambert
  • J. Pruneda
  • J. Ferrer

Abstract

We have implemented non-collinear GGA and a generalized Bloch’s theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localized wave functions. We have subsequently performed a thorough study of the different states of bulk Iron. We determine the minimal basis set required to obtain reliable orderings of ground and excited states. We find that the most stable fcc phase is a spiral with an equilibrium lattice constant 3.56 Å. Copyright Springer-Verlag Berlin/Heidelberg 2004

Suggested Citation

  • V. García-Suárez & C. Newman & C. Lambert & J. Pruneda & J. Ferrer, 2004. "First principles simulations of the magnetic and structural properties of Iron," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 40(4), pages 371-377, August.
    • Handle: RePEc:spr:eurphb:v:40:y:2004:i:4:p:371-377
    DOI: 10.1140/epjb/e2004-00265-y
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