Title: Hyperfine fields and local lattice relaxation at 4d and 5sp impurities in bcc iron
Authors: Cottenier, Stefaan
Haas, H #
Issue Date: 2000
Series Title: Physical Review B vol:62 issue:1 pages:461-467
Abstract: The magnetic hyperfine fields B-hf for the 4d and 5sp elements Rb through Xe at the substitutional site in ferromagnetic iron were derived from ab initio calculations of the electronic structure. The full-potential linearized augmented plane-wave technique for Fe15X supercells was used for a density functional with generalized-gradient corrections. The influence of lattice relaxation on the position of the nearest neighbor to the oversized impurities was calculated self-consistently. The values obtained for Bhf are in most cases in excellent agreement with the experimental results, except for Rb and Sr. For the series Ag through Xe systematic calculations with different choices for the density functional and also a larger supercell (Fe31X), where the position of the second neighbors could be relaxed as well, gave only slightly different results. The calculated impurity-induced volume changes and magnetic moments account well for available experimental results from lattice constant data and magnetization measurements, respectively. Record 13 of 32 - CC Search(R) 7 Editions 3RD Quarter
ISSN: 0163-1829
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Nuclear and Radiation Physics Section
# (joint) last author

Files in This Item:

There are no files associated with this item.

Request a copy


All items in Lirias are protected by copyright, with all rights reserved.

© Web of science