Direct Chemical Fine‐Tuning of Electronic Properties in Sc2Ir6−xPdxB |
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| Authors: | Dr. Dimitrios Koumoulis Jan P. Scheifers Rachid St. Touzani Prof. Boniface P. T. Fokwa Prof. Louis‐S. Bouchard |
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| Affiliation: | 1. Department of Chemistry and Biochemistry, University of California at Los Angeles, Los Angeles, California, USA;2. Institut für Anorganische Chemie, Rheinisch-Westf?lische Technische Hochschule Aachen, Aachen, Germany;3. Department of Chemistry, University of California Riverside, Chemical Sciences Building, CA, USA;4. California NanoSystems Institute, University of California at Los Angeles, Los Angeles, California, USA |
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| Abstract: | ![]()
Crystal orbital Hamilton population (COHP) bonding analysis has predicted that ScPd3B0.5 is the least stable compound of the entire series Sc2Ir6?xPdxB. Here, we report a systematic study of Sc2Ir6?xPdxB (x=3, 5 and 6) by means of 11B nuclear magnetic resonance (NMR), Knight shift (K) and nuclear spin‐lattice relaxation rate (1/T1). NMR results combined with theoretical band structure calculations provide a measure of s‐ and non‐s‐character Fermi‐level density of states. We present direct evidence that the enhanced s‐state character of the Fermi level density of states (DOS) in ScPd3B0.5 reduces the strength of the B 2p and Pd 4d hybridized states across the entire Sc2Ir6?xPdxB series. This hybridization strength relates to the opening of a deep pseudogap in the density of states of Sc2IrPd5B and the chemical bonding instability of ScPd3B0.5. This study is an experimental realization of a chemical fine‐tuning of the electronic properties in intermetallic perovskites. |
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| Keywords: | 11B NMR chemical bonding Fermi level intermetallic perovskite superstructure |
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