Theory of magnetic and structural ordering in iron clusters
- 15 September 1991
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 44 (12), 6558-6561
- https://doi.org/10.1103/physrevb.44.6558
Abstract
The structural properties of neutral iron clusters (n≤4) 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.
Keywords
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