Structure and magnetic ordering in Cr{sub 8} and Cr{sub 13} clusters

Journal Article · Wed Dec 15 04:00:00 EST 1999 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.60.15597· OSTI ID:20217815

Reddy, B V ^[1]; Khanna, S N ^[1]; Jena, P ^[1]

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1. Physics Department, Virginia Commonwealth University, Richmond, Virginia 23284-2000 (United States)

Theoretical studies of the equilibrium geometries, electronic structure, and magnetic properties of Cr{sub 8} and Cr{sub 13} clusters have been carried out using the local-spin-density approximation in the density-functional theory. Several nearly degenerate isomers have been identified for both these clusters. In contrast to the recent studies of Cheng and Wang [Phys. Rev. Lett. 77, 51 (1996)], no indication of dimerization was found in the ground-state geometry of Cr{sub 8}. The isomers have different magnetic properties. Among the three nearly degenerate isomers of Cr{sub 8}, two are antiferromagnetic while the other is ferromagnetic with a net moment of 4.0{mu}{sub B}. Cr{sub 13}, on the other hand, has two nearly degenerate isomers--a ferrimagnetic one with a net moment of 14.0{mu}{sub B} and a ferromagnetic one with a net moment of 2.0{mu}{sub B}. These results are consistent with collision-induced dissociation and magnetic deflection experiments. (c) 1999 The American Physical Society.

• OSTI ID: 20217815
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 23 Vol. 60; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ANTIFERROMAGNETISM
CHROMIUM
FERROMAGNETISM
ISOMERS
MAGNETIC MOMENTS
SOLID CLUSTERS
STRUCTURAL MODELS
THEORETICAL DATA