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Ab-initio electronic structure calculations for Pr3Co13B2 and Pr5Co19B6 compounds

✍ Scribed by A. Szajek

Publisher: John Wiley and Sons
Year: 2006
Tongue: English
Weight: 397 KB
Volume: 3
Category: Article
ISSN: 1862-6351
DOI: 10.1002/pssc.200562491

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✦ Synopsis

Abstract

Recently synthesized compounds Pr~3~Co~13~B~2~ and Pr~5~Co~19~B~6~ belong to the R~m+n~Co~5m+3n~B~2n~ family with (m = 2, n = 1) and (m = 2, n = 3), respectively. They are studied because of their possible use as permanent magnets. The electronic structure is investigated by the tight binding version of the linear muffin‐tin orbital method in the atomic sphere approximation (TB‐LMTO ASA). The cobalt atoms occupying distinct sites have different types and number of neighbouring atoms and as a consequence the magnetic moments are different. The calculated values are compared with the results of bulk measurements. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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