论文标题

3D-4F双钙钛矿材料的电子结构和磁性

Electronic structure and magnetic properties of 3d-4f double perovskite material

论文作者

Kundu, S., Pal, A., Chauhan, Amit, Patro, K., Anand, K., Rana, S., Sathe, V. G., Joshi, Amish G., Pal, P., Sethupathi, K., Nanda, B. R. K., Khuntia, P.

论文摘要

基于双钙钛矿的磁铁,其中紧急自由度之间的挫败感和竞争会导致新型的电子和磁性现象。在此,我们报告了有序的双钙钛矿材料HO2COMNO6的电子结构和磁性。在带有通用A2BB'O6的双钙钛矿中,八面体B和B'-Site具有独特的晶体学位。 XRD数据的rietveld细化表明,HO2COMNO6在单斜p21/n空间组中结晶。 X射线光电子光谱证实了该材料中存在的阳离子的电荷状态。由于CO2+和MN4+矩之间存在超级交换相互作用,因此磁化和比热的温度依赖性在TC〜76 K处表现出远距离的铁磁顺序。此外,在5 K处的磁化等温度显示了磁滞曲线,该曲线证实了该双钙钛矿的铁磁行为。我们观察到中等温度状态下的玻璃状状态,这归因于固有的抗位点疾病和竞争相互作用。已经观察到低于铁磁过渡温度的磁电效应很大。温度依赖性的拉曼光谱研究支持在此双重钙钛矿中TC上方的自旋 - 音波耦合和短距离的存在。通过电子结构计算进一步分析了磁有序和电荷状态的稳定。后者还将该化合物视为狭窄的带隙绝缘子,其间隙在下部哈伯德和上部的Co-D子带之间产生。我们的结果表明,在自旋晶格中,抗位点疾病和复杂的3D-4F交换相互作用是这种有希望的双钙钛矿材料中观察到的电子和磁性的。

Double perovskite-based magnets wherein frustration and competition between emergent degrees of freedom are at play can lead to novel electronic and magnetic phenomena. Herein, we report the electronic structure and magnetic properties of an ordered double perovskite material Ho2CoMnO6. In the double perovskite with general class A2BB'O6, the octahedral B and B'-site has a distinct crystallographic site. The Rietveld refinement of XRD data reveals that Ho2CoMnO6 crystallizes in the monoclinic P21/n space group. The X-ray photoelectron spectroscopy confirms the charge state of cations present in this material. The temperature dependence of magnetization and specific heat exhibit a long-range ferromagnetic ordering at Tc ~ 76 K owing to the presence of super exchange interaction between Co2+ and Mn4+ moments. Furthermore, the magnetization isotherm at 5 K shows a hysteresis curve that confirms ferromagnetic behavior of this double perovskite. We observed a re-entrant glassy state in the intermediate temperature regime, which is attributed to inherent anti-site disorder and competing interactions. A large magnetocaloric effect has been observed much below the ferromagnetic transition temperature. The temperature-dependent Raman spectroscopy studies support the presence of spin-phonon coupling and short-range order above Tc in this double perovskite. The stabilization of magnetic ordering and charge states is further analyzed through electronic structure calculations. The latter also infers the compound to be a narrow band gap insulator with the gap arising between the lower and upper Hubbard Co-d subbands. Our results demonstrate that anti-site disorder and complex 3d-4f exchange interactions in the spin-lattice account for the observed electronic and magnetic properties in this promising double perovskite material.

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