ChemInform Abstract: Electronic Pseudogap‐Driven Formation of New Double‐Perovskite‐Like Borides within the Sc2Ir6—xTxB (T: Pd, Ni; x: 0—6) Series. Issue 25 (5th June 2015)

• Record Type: Journal Article
• Authors: Hermus, Martin; Scheifers, Jan P.; Touzani, Rachid; Fokwa, Boniface P. T.
• Is Part Of: ChemInform. Volume 46:Issue 25(2015)
• Page Start: no
• Page End: no
• Publication Date: 2015-06-05
• Subjects: iridium, Ir -- scandium, Sc -- boron, B -- palladium, Pd -- nickel, Ni -- structure (solids and liquids) -- theory of the condensed state; Chemistry -- Abstracts -- Periodicals; 540.5
• DOI: 10.1002/chin.201525025
• Languages: English
• ISSNs: 0931-7597

Abstract

Abstract: DFT calculations for the ternary phases Sc2 M6 B (M: Ir, Pd, Ni) reveal the presence of pseudogaps near their Fermi levels between 61 and 68 valence electrons leading to the prediction of new phases Sc2 Ir6‐x Pdx B and Sc2 Ir6‐x Nix B (x = 0—6) in the double‐perovskite‐like Ti2 Rh6 B‐type structure.