Tailoring ferromagnetic chalcopyrites

Details Tailoring ferromagnetic chalcopyrites Tailoring ferromagnetic chalcopyrites

2004-01-09

arxiv.org/abs/cond-mat/0401157v2

Nature Materials 3, 410-414 (2004)

Physics

Condensed Matter

Materials Science

6 pages with 4 figures, plus 3 supplementary figures; to appear in Nature Materials

Scientific paper

10.1038/nmat1127

If magnetic semiconductors are ever to find wide application in real spintronic devices, their magnetic and electronic properties will require tailoring in much the same way that band gaps are engineered in conventional semiconductors. Unfortunately, no systematic understanding yet exists of how, or even whether, properties such as Curie temperatures and band gaps are related in magnetic semiconductors. Here we explore theoretically these and other relationships within 64 members of a single materials class, the Mn-doped II-IV-V2 chalcopyrites, three of which are already known experimentally to be ferromagnetic semiconductors. Our first-principles results reveal a variation of magnetic properties across different materials that cannot be explained by either of the two dominant models of ferromagnetism in semiconductors. Based on our results for structural, electronic, and magnetic properties, we identify a small number of new stable chalcopyrites with excellent prospects for ferromagnetism.

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