Theory of magnetic and structural ordering in iron clusters

J. L. Chen, C. S. Wang, Koblar A. Jackson, Mark R. Pederson

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The structural properties of neutral iron clusters Fen (n4) are investigated using a first-principles, all-electron, linear-combination-of- Gaussian-orbitals method. The ground states are all ferromagnetic with highest-dimensional geometry. They exhibit a tendency toward enhanced bond length, narrower d-band widths, and maximum pairs of nearest-neighbor bonds. Such conditions are favorable for maximizing the energy gain for ferromagnetism, thereby stabilizing the ground-state geometry.

Original languageEnglish
Pages (from-to)6558-6561
Number of pages4
JournalPhysical Review B
Issue number12
StatePublished - 1991


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