Theory of magnetic and structural ordering in iron clusters

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

doi:10.1103/PhysRevB.44.6558

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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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
Pages (from-to)	6558-6561
Number of pages	4
Journal	Physical Review B
Volume	44
Issue number	12
DOIs	https://doi.org/10.1103/PhysRevB.44.6558
State	Published - 1991

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title = "Theory of magnetic and structural ordering in iron clusters",

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.",

author = "Chen, {J. L.} and Wang, {C. S.} and Jackson, {Koblar A.} and Pederson, {Mark R.}",

year = "1991",

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AU - Jackson, Koblar A.

AU - Pederson, Mark R.

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N2 - 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.

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Theory of magnetic and structural ordering in iron clusters

Abstract

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