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Y3MnAu5: Three Distinctive d-Metal Functions in an Intergrown Cluster Phase

TitleY3MnAu5: Three Distinctive d-Metal Functions in an Intergrown Cluster Phase
Publication TypeJournal Article
Year of Publication2013
AuthorsSamal, SL, Pandey, A, Johnston, DC, Corbett, JD
JournalJournal of the American Chemical Society
Volume135
Pagination910-917
Date Published01
Type of ArticleArticle
ISBN Number0002-7863
Accession NumberWOS:000313920800063
Keywordsau, chemistry, compound, gold substitution, Intermetallic compounds, sodium, system, tellurides, tunnels
Abstract

T-N suggests a planar noncollinear helical AFM structure that arises from competing AFM interactions between FM-aligned layers of spins in the ab-plane with a turn angle of 69 degrees between the spins along the helix c-axis. A magnetic field-induced spin flop transition is observed below T-N. Spin-polarized LMTO-LSDA calculations indicate an similar to 2 eV splitting of the Mn 3d states and a metallic ground state, and their COHP analyses demonstrate that similar to 81% of the total Hamilton populations originate from heteroatomic polar Y-Au and Mn-Au bonding. The Mn 3d, Y 4d, and Au 5d characteristics are remarkably diverse: localized and magnetically polarized for Mn; reducing and cationic for Y; and relativistically strongly bonded and oxidizing for Au, bonding of the latter two being broadly delocalized.

DOI10.1021/ja3110208
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