Optimized basis sets for the collinear and non-collinear phases of iron.

García-Suárez, V. M. and Newman, C. M. and Lambert, C. J. and Pruneda, J. M. and Ferrer, J. (2004) Optimized basis sets for the collinear and non-collinear phases of iron. Journal of Physics: Condensed Matter, 16 (30). pp. 5453-5459. ISSN 1361-648X

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Systematic implementations of density functional calculations of magnetic materials, based on atomic orbitals basis sets, are scarce. We have implemented in one such code the ability to compute non-collinear arrangements of the spin moments in the GGA approximation, including spiral structures. We have also made a thorough study of the degree of accuracy of the energy with the size of the basis and the extent of the orbitals. We have tested our results for the different phases of bulk iron as well as for small clusters of this element. We specifically show how the relative stability of the different competing states changes with the degree of completeness of the basis, and present the minimal set which provides reliable results.

Item Type: Journal Article
Journal or Publication Title: Journal of Physics: Condensed Matter
Uncontrolled Keywords: /dk/atira/pure/researchoutput/libraryofcongress/qc
Departments: Faculty of Science and Technology > Physics
ID Code: 23874
Deposited By: ep_ss_importer
Deposited On: 23 Feb 2009 09:35
Refereed?: Yes
Published?: Published
Last Modified: 17 Sep 2019 00:42
URI: https://eprints.lancs.ac.uk/id/eprint/23874

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