Ab initio study of Co-59 NMR spectra in Co2FeAl1-xSix Heusler alloys

作者：Nishihara H^*; Sato K; Akai H; Takiguchi C; Geshi M; Kanomata T; Sakon T; Wada T

来源：Physica B: Condensed Matter , 2015, 465: 66-70.

DOI：10.1016/j.physb.2015.02.018

• Ab initio
• First principle
• Co-59 NMR
• Hyperfine field
• Heusler alloy
• Co2FeAl

Ab initio electronic structure calculation of a series of Co2FeAl1-xSix Heusler alloys has been performed, using the Korringa-Kohn-Rostoker-coherent potential approximation method to explain experimental Co-59 NMR spectra. Two prominent features are explained semi-quantitatively a global shift of the Co-59 resonance line due to alloying with Al and Si atoms in Co2FeAl1-xSix and the effect of local disorder in creating distinct satellite lines of Co-59 NMR in Co2FeAl. The importance is stressed of the positive contribution to the Co-59 hyperfine field from valence electron polarization, which emerges from the half metallic band structure inherent in Co-based Heusler alloys.

• 出版日期2015-5-15