The hybrid Strandberg complex materials have attracted intensive interest due to their multifunctional properties. In this work, we report the electronic, optical, and magnetocaloric properties of the novel material (CHN)[Co(HO)PMoO].6HO. First principle calculations based on the density functional theory (DFT) have been performed using full-potential linearized augmented plane waves (FP-LAPW). The crystals of (CHN)[Co(HO)PMoO].6HO with triclinic structure were characterized by X-ray powder diffraction (XRD). The profiles of the density of states (DOS), the optical spectra including the real and imaginary part of the dielectric function, and the measured magnetocaloric properties were presented and analyzed in detail. The results found are in agreement with experimental measurements. As pertinent results, the compound presents a high absorption coefficient in the visible range. A systematic analysis of the experimental and theoretical results shows a good bandgap, a high optical property, and a low magnetocaloric effect which reveals promising original material in optoelectronic, and photovoltaic applications.

中文翻译：

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基于strandberg型杂化配合物(C6H10N2)2[Co(H2O)4P2Mo5O23].6H2O的新型材料：电子、光学和磁热性能的实验和模拟研究


杂化 Strandberg 复合材料由于其多功能特性而引起了人们的广泛兴趣。在这项工作中，我们报告了新型材料 (CHN)[Co(HO)PMoO].6HO 的电子、光学和磁热性质。使用全势线性化增强平面波 (FP-LAPW) 进行了基于密度泛函理论 (DFT) 的第一原理计算。采用X射线粉末衍射(XRD)对具有三斜结构的(CHN)[Co(HO)PMoO].6HO晶体进行了表征。详细介绍并分析了态密度（DOS）的分布、包括介电函数的实部和虚部的光谱以及测量的磁热特性。发现的结果与实验测量结果一致。作为相关结果，该化合物在可见光范围内呈现出高吸收系数。对实验和理论结果的系统分析显示出良好的带隙、高光学性能和低磁热效应，这揭示了在光电和光伏应用中具有前景的原始材料。