The vibrational properties of orthorhombic MgCu2O3 compound have been investigated within the framework of the density functional perturbation theory (DFPT) as well as experimentally, to validate the computational results. MgCu2O3 was synthesized by solid‐state reaction and characterized by synchrotron‐based X‐ray diffraction, Raman spectroscopy, and Fourier transform infrared spectroscopy. The DFT + U‐based first principle calculations were performed to obtain the correct electronic ground state and the band structure of this compound. The same DFT + U methodology was employed along with DFPT calculations for obtaining vibrational properties: phonon density of states and phonon band structure. The atomic vibrations for each mode were also analyzed, and the Raman and the IR active modes are identified. Experimentally observed Raman and infrared (IR) spectra agree well with the computed ones.

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MgCu2O3 的电子和振动特性

正交晶系MgCu的振动特性2氧3化合物已在密度泛函微扰理论（DFPT）的框架内以及实验上进行了研究，以验证计算结果。镁铜2氧3通过固相反应合成，并通过同步加速器X射线衍射、拉曼光谱和傅里叶变换红外光谱进行表征。进行基于 DFT + U 的第一原理计算以获得该化合物的正确电子基态和能带结构。采用相同的 DFT + U 方法以及 DFPT 计算来获得振动特性：声子态密度和声子能带结构。还分析了每种模式的原子振动，并识别了拉曼和红外主动模式。实验观察到的拉曼和红外 (IR) 光谱与计算结果非常吻合。