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New Co-Pd-Zn gamma-Brasses with Dilute Ferrimagnetism and Co2Zn11 Revisited: Establishing the Synergism between Theory and Experiment

TitleNew Co-Pd-Zn gamma-Brasses with Dilute Ferrimagnetism and Co2Zn11 Revisited: Establishing the Synergism between Theory and Experiment
Publication TypeJournal Article
Year of Publication2014
AuthorsXie, WW, Miller, GJ
JournalChemistry of Materials
Volume26
Pagination2624-2634
Date Published04
Type of ArticleArticle
ISBN Number0897-4756
Accession NumberWOS:000334991300020
Keywordsapproximation, brillouin-zone, crystal, electronic-structure, ferromagnetism, phase, site preferences, solids, system, wave method
Abstract

gaps in the electronic density of states curve of Co2Zn11, Pd-doped gamma-brass compounds were designed and two new gamma-brass compounds were obtained: Co0.92(2)Pd1.08Zn11 and Co2.50(1)Pd2.50Zn8. In these, the site preferences for Co and Pd can be rationalized by electronic structure calculations. The densities of states indicate that Co 3d states are the major contributors near their Fermi levels, with the Pd 4d band lying similar to 2-3 eV below this. The magnetic properties of the Co-Pd-Zn gamma-brasses are quite different from those of Co2Zn11: a giant magnetic moment on the Co atom is induced by the Pd atom, and Co2.50(1)Pd2.50Zn8 shows magnetization consistent with a dilute ferrimagnet. The results of first-principles calculations on two different models of the 26-atom gamma-brass clusters indicate that intracluster Co-Co exchange is ferromagnetic, whereas intercluster Co-Co exchange is antiferromagnetic. These different magnetic exchange interactions provide rationalization for the high-temperature magnetization behavior of Co2.50(1)Pd2.50Zn8.

DOI10.1021/cm500078w
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