Abstract Structural and magnetic response of Ni1-xCrxFe2O4 (x = 0 and 0.05) are presented using X-ray diffraction, Raman spectroscopy, Fourier transform infrared spectroscopy (FTIR) and SQUID magnetometer. The single phase of both the compositions is confirmed using Rietveld refinement method. The absence of any impurity is further cinched using structural sensitive techniques, namely FTIR and Raman spectroscopy. Interestingly, a pinched shaped M − H behaviour is observed for the Cr doped ferrite. In addition, we have computed magnetic moment, Mulliken’s population, density of states (DOS) and Compton profiles (CPs) for NiFe2O4 using linear combination of atomic orbitals (LCAO) scheme with and without hybrid functional for exchange and correlation potentials. Further, theoretical CPs have been validated using isotropic CP measurement with 137Cs radio-isotope for NiFe2O4. Among the considered exchange-correlation potentials within LCAO, the hybrid B3LYP scheme based momentum densities give better agreement with the experimental CP. Majority- and minority-spin DOS have confirmed the insulating nature of NiFe2O4. Peculiarities of presently deduced MP data and magnetic moments are also discussed.

中文翻译：

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镍铁氧体的结构、磁性和电子特性：实验和 LCAO 计算

摘要 使用 X 射线衍射、拉曼光谱、傅里叶变换红外光谱 (FTIR) 和 SQUID 磁力计展示了 Ni1-xCrxFe2O4 (x = 0 和 0.05) 的结构和磁响应。使用 Rietveld 精修方法确认两种组合物的单相。使用结构敏感技术，即 FTIR 和拉曼光谱，进一步消除任何杂质。有趣的是，对于 Cr 掺杂的铁氧体，观察到了收缩形状的 M - H 行为。此外，我们使用原子轨道线性组合 (LCAO) 方案计算了 NiFe2O4 的磁矩、马利肯布居、态密度 (DOS) 和康普顿分布 (CP)，使用和不使用交换和相关电位的混合函数。更多，已使用各向同性 CP 测量对 NiFe2O4 的 137Cs 放射性同位素对理论 CP 进行了验证。在 LCAO 中考虑的交换相关势中，基于混合 B3LYP 方案的动量密度与实验 CP 更好地吻合。多数自旋和少数自旋 DOS 证实了 NiFe2O4 的绝缘性质。还讨论了目前推导出的 MP 数据和磁矩的特性。