Journal Article

PreJuSER-52857

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Magnetic Anisotropy Energies of Metal-Benzene Sandwiches

Mokrousov, Y.FZJ* ; Atodiresei, N.FZJ* ; Bihlmayer, G.FZJ* ; Blügel, S.FZJ*

2006
Wiley New York, NY

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Please use a persistent id in citations: doi:10.1002/qua.21139

Abstract: We report on ab initio calculations of the electronic and magnetic properties of metal-benzene sandwiches M-n(C6H6)(m) (M = V, Nb, Ta) and infinite wires, obtained by an infinite repetition of metal-benzene half-sandwiches, based on the density functional theory (DFT) in the generalized gradient approximation (GGA). Because of the increasing influence of the spin-orbit interaction on the magnetic properties, as going from V to Ta, a significant increase of the magnetic anisotropy energy (MAE) in the molecules is observed. In particular, an infinite Nb-benzene wire is predicted to change its ballistic conductance upon changing of magnetization direction (ballistic anisotropic magnetoresistance). The origin of the peculiar magnetic properties of the molecules is analyzed, and new possible technological applications are proposed. (c) 2006 Wiley Periodicals, Inc.

Keyword(s): J ; benzene sandwiches (auto) ; electronic and magnetic structure (auto) ; magnetic anisotropy (auto) ; anisotropic magnetoresistance (auto)

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Theorie I (IFF-TH-I)
2. Center of Nanoelectronic Systems for Information Technology (CNI)
3. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)
4. Jülich-Aachen Research Alliance - Simulation Sciences (JARA-SIM)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2006

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Database coverage:
JCR ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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