Band structure and itinerant magnetism in quantum critical NbFe2

Journal Article · Fri Jan 01 00:00:00 EST 2010 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.81.024422· OSTI ID:971231

Subedi, A. P. ^[1]; Singh, David J ^[2]

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1. University of Tennessee, Knoxville (UTK)
2. ORNL

We report first-principles calculations of the band structure and magnetic ordering in the C14 Laves phase compound NbFe{sub 2}. The magnetism is itinerant in the sense that the moments are highly dependent on ordering. We find an overestimation of the magnetic tendency within the local spin-density approximation, similar to other metals near magnetic quantum critical points. We also find a competition between different magnetic states due to band-structure effects. These lead to competing magnetic tendencies due to competing interlayer interactions, one favoring a ferrimagnetic solution and the other an antiferromagnetic state. While the structure contains Kagome lattice sheets, which could, in principle, lead to strong magnetic frustration, the calculations do not show dominant nearest-neighbor antiferromagnetic interactions within these sheets. These results are discussed in relation to experimental observations.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 971231
• Journal Information: Physical Review B, Vol. 81, Issue 2; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
NIOBIUM ALLOYS
IRON ALLOYS
ELECTRONIC STRUCTURE
LAVES PHASES
MAGNETISM
ORDER PARAMETERS