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Structural, electronic and magnetic properties of Cr-doped Cd12S12 clusters: A density functional investigation
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Materials Theory.
2010 (English)In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, Vol. 322, no 6, 734-742 p.Article in journal (Refereed) Published
Abstract [en]

We have carried out first-principles density functional investigation of Cd12S12 cluster doped with one (monodoped) and two (bidoped) Cr-atoms, to explore the manifestation of novel magnetism in this family of stable II-VI semiconducting clusters. Different types of possible configurations of the dopant e.g. substitutional, exohedral, endohedral and substitutional-exohedral have been considered. Both for monodoped and bidoped clusters, substitutional doping corresponds to the ground state. Incase of bidoped clusters, the coupling is found to be short-ranged, that depends on the Cr-Cr separation and the local environment. The main competing factors stabilizing ferromagnetic (FM) state in this class of doped nanoclusters are: (a) the FM interaction between two Cr atoms via S atom due to strong p-d hybridization and (b) the short range Cr-Cr direct antiferromagnetic (AFM) interaction. When additional hole is introduced in the system by substituting S with P, in substitutional bidoped clusters, FM state is found to be the ground sate. (C) 2009 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2010. Vol. 322, no 6, 734-742 p.
Keyword [en]
Diluted magnetic semiconductor, Spintronics, Magnetism in cluster
National Category
Physical Sciences Engineering and Technology
URN: urn:nbn:se:uu:diva-137950DOI: 10.1016/j.jmmm.2009.10.051ISI: 000273434300031OAI: oai:DiVA.org:uu-137950DiVA: diva2:378991
Available from: 2010-12-16 Created: 2010-12-16 Last updated: 2012-03-28Bibliographically approved

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Sanyal, Biplab
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