Electronic structure, hyperfine parameters and magnetic properties of RFe11Ti intermetallic compounds (R= Y, Pr): Ab initio calculations, SQUID magnetometry and Mössbauer studies

Abstract RFe11Ti (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. PrFe11Ti presents a weighted average hyperfine field higher than YFe11Ti compound. For both compounds, the hyperfine field follows this sequence: H HF { 8 i } > H HF { 8 j } > H HF { 8 f } . First principles calculations of RFe11Ti 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.