Induced magnetism in transition metal intercalated graphitic systems

Thaneshwor P. Kaloni, Udo Schwingenschlögl, M. Upadhyay Kahaly

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

We investigate the structure, chemical bonding, electronic properties, and magnetic behavior of a three-dimensional graphitic network in aba and aaa stacking with intercalated transition metal atoms (Mn, Fe, Co, Ni, and Cu). Using density functional theory, we find induced spin-polarization of the C atoms both when the graphene sheets are aba stacked (forming graphite) and aaa stacked (resembling bi-layer graphene). The magnetic moment induced by Mn, Fe, and Co turns out to vary from 1.38 μB to 4.10 μB, whereas intercalation of Ni and Cu does not lead to a magnetic state. The selective induction of spin-polarization can be utilized in spintronic and nanoelectronic applications.
Original languageEnglish (US)
Pages (from-to)18681
JournalJournal of Materials Chemistry
Volume21
Issue number46
DOIs
StatePublished - Oct 26 2011

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