First principles simulations of the magnetic and structural properties of Iron

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dc.creatorGarcia-Suarez, V. M.
dc.creatorNewman, C. M.
dc.creatorLambert, C. J.
dc.creatorPruneda, J. M.
dc.creatorFerrer, J.
dc.date2004-06-18
dc.date.accessioned2026-07-07T07:41:46Z
dc.date.available2026-07-07T07:41:46Z
dc.descriptionWe 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 A.
dc.description8 pages, 7 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0406424
dc.identifierhttp://arxiv.org/abs/cond-mat/0406424
dc.identifierEuropean Physical Journal B 40, 371-377 (2004)
dc.identifierdoi:10.1140/epjb/e2004-00265-y
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/122236
dc.subjectMaterials Science
dc.titleFirst principles simulations of the magnetic and structural properties of Iron
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