Electronic structure, hyperfine parameters and magnetic properties of RFeiiTi intermetallic compounds (R = Y, Pr): Ab initio calculations, SQUID magnetometry and Mossbauer studies

摘要

RFe_(11)Ti (R = Y, Pr) intermetallic compounds were successfully synthesized by arc-melting method. The correlation between their structural and magnetic properties has been investigated by means of X-ray diffraction analysis (XRD), Mossbauer spectrometry and magnetic measurements. The combination of these methods allowed to determine unambiguously the preferred inequivalent crystallographic site of titanium atoms. PrFe_(11)Ti presents a weighted average hyperfine field higher than YFe_(11)Ti compound. For both compounds, the hyperfine field follows this sequence: H_(HF){8i} > H_(HF){8j} > H_(HF){8f}. First principles calculations of RFe_(11)Ti were performed utilizing the density functional theory (DFT) based on the full potential linearized augmented plane wave (FLAPW). These calculated data were found to be in good agreement with the experimental magnetic results.