Electronic and vibrational properties of MgCu2O3

Abstract The vibrational properties of orthorhombic MgCu 2 O 3 compound have been investigated within the framework of the density functional perturbation theory (DFPT) as well as experimentally, to validate the computational results. MgCu 2 O 3 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.