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 1434-6028Full text not available from this repository.
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.
|Journal or Publication Title:||European Physical Journal B|
|Subjects:||Q Science > QC Physics|
|Departments:||Faculty of Science and Technology > Physics|
|Deposited By:||Prof Colin J. Lambert|
|Deposited On:||04 Jul 2007|
|Last Modified:||23 Oct 2016 01:51|
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