First principles simulation of the magnetic and structural properties of iron.

Garcia-Suarez, Victor and Newman, C. M. and Lambert, Colin J. and Pruneda, J. M. and Ferrer, J. (2004) First principles simulation of the magnetic and structural properties of iron. European Physical Journal B, 40 (4). pp. 371-377. ISSN 1434-6028

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Abstract

We have implemented non-collinear GGA and a generalized Blochs 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.

Item Type:
Journal Article
Journal or Publication Title:
European Physical Journal B
Uncontrolled Keywords:
/dk/atira/pure/researchoutput/libraryofcongress/qc
Subjects:
?? PHYSICSELECTRONIC, OPTICAL AND MAGNETIC MATERIALSCONDENSED MATTER PHYSICSQC PHYSICS ??
ID Code:
568
Deposited By:
Deposited On:
04 Jul 2007
Refereed?:
Yes
Published?:
Published
Last Modified:
16 Sep 2023 00:29