First principles study of electric and magnetic properties of benzene-iron multiple-decked sandwich chain

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Journal of the Physical Society of Japan

Volume

75

Issue

11

Publication Date

1-11-2006

Abstract

We investigate electric and magnetic properties of a benzene-iron multiple-decked sandwich chain [Fe(C6H6)] ∞. By performing first principles calculation based on the density functional theory, we find that the system [Fe(C6H 6)]∞ is stable and has no magnetic moment for which the two succeeding iron atoms are antiferromagnetically arranged. We propose a superexchange interaction mechanism for this antiferromagnetic order. ©2006 The Physical Society of Japan.

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Digitial Object Identifier (DOI)

10.1143/JPSJ.75.114714

Disciplines

Physics

Keywords

Antiferromagnetism; Density functionals

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