Abstract
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 language | English |
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Pages (from-to) | 6558-6561 |
Number of pages | 4 |
Journal | Physical Review B |
Volume | 44 |
Issue number | 12 |
DOIs | |
State | Published - 1991 |