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.

中文翻译：

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RFe11Ti 金属间化合物 (R= Y, Pr) 的电子结构、超精细参数和磁性能：从头算计算、SQUID 磁力计和穆斯堡尔研究

摘要 采用电弧熔炼法成功合成了RFe11Ti (R = Y, Pr)金属间化合物。已经通过 X 射线衍射分析 (XRD)、穆斯堡尔光谱法和磁性测量研究了它们的结构和磁性之间的相关性。这些方法的组合允许明确确定钛原子的优选不等价结晶位点。PrFe11Ti 呈现出高于 YFe11Ti 化合物的加权平均超精细场。对于这两种化合物，超精细场遵循以下顺序：H HF { 8 i } > H HF { 8 j } > H HF { 8 f } 。RFe11Ti 的第一性原理计算是利用基于全势线性增强平面波 (FLAPW) 的密度泛函理论 (DFT) 进行的。