Lancaster EPrints

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

Full text not available from this repository.

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: Article
Journal or Publication Title: European Physical Journal B
Subjects: Q Science > QC Physics
Departments: Faculty of Science and Technology > Physics
ID Code: 568
Deposited By: Prof Colin J. Lambert
Deposited On: 04 Jul 2007
Refereed?: Yes
Published?: Published
Last Modified: 09 Apr 2014 22:08
Identification Number:
URI: http://eprints.lancs.ac.uk/id/eprint/568

Actions (login required)

View Item