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Cation-Poor Complex Metallic Alloys in Ba(Eu)-Au-Al(Ga) Systems: Identifying the Keys that Control Structural Arrangements and Atom Distributions at the Atomic Level

TitleCation-Poor Complex Metallic Alloys in Ba(Eu)-Au-Al(Ga) Systems: Identifying the Keys that Control Structural Arrangements and Atom Distributions at the Atomic Level
Publication TypeJournal Article
Year of Publication2015
AuthorsSmetana, V, Steinberg, S, Mudryk, Y, Pecharsky, V, Miller, GJ, Mudring, AV
JournalInorganic Chemistry
Volume54
Pagination10296-10308
Date Published11
Type of ArticleArticle
ISBN Number0020-1669
Accession NumberWOS:000364175000023
Keywordsau-ga system, augmented-wave method, earth-metals, electronic-structure, hamilton populations, icosahedral quasi-crystal, intermetallic phases, magnetic-properties, physical-properties, polar intermetallics
Abstract

ive triel element to elucidate reasons for the atom distribution (coloring scheme) Chemical bonding analyses for two different EuAu6Tr6 models reveal maximization of the number of heteroatomic AuTr bonds as the driving force for atom organization The Fermi levels fall in broad pseudogaps for both models allowing some electronic flexibility Spin-polarized band structure calculations on the EuAu6Tr6 models hint to singlet ground states for europium and long-range magnetic coupling for both EuAu6 Ga-2(5) (8) (III) and EuAu6 Al-1(5) (9) (IV) This is substantiated by experimental evidence because both compounds show nearly identical magnetic behavior with ferromagnetic transitions at T-C = 6 K and net magnetic moments of 7 35 mu(B)/f u at 2 K The effective moments of 8 3 mu(B)/f u , determined from Curie-Weiss fits, point to divalent oxidation states for europium in both III and IV

DOI10.1021/acs.inorgchem.5b01633
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