Daniel J. Coady, Amanda C. Engler, et al.
ACS Macro Letters
First-principles total-energy band theory is used to study the onset and the large-volume limit of magnetic behavior for the 3d transition metals constrained to the bcc crystal structure. It is found that all 3d transition metals from Sc to Ni undergo second-order, first-order, or composite second- and first-order transitions from nonmagnetic to magnetic behavior with increasing volume. An approximate Stoner analysis is used to interpret the structure of the transitions. As a function of volume, calculated magnetic moments generally increase and tend toward the free-atom limit in the local-spin-density approximation, and are consistent with Hunds rule. Calculated d-band widths vary as r-5 over a wide range of volumes, in agreement with Heines theoretical results. © 1988 The American Physical Society.
Daniel J. Coady, Amanda C. Engler, et al.
ACS Macro Letters
C.M. Brown, L. Cristofolini, et al.
Chemistry of Materials
S.F. Fan, W.B. Yun, et al.
Proceedings of SPIE 1989
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Journal of Rheology