Electronic and vibrational properties of MgCu2O3

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 synchrot...

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Published inJournal of Raman spectroscopy Vol. 55; no. 6; pp. 728 - 738
Main Authors Chandra, Somesh, Kaur, Gurpreet, S., Abhaya, Shukla, Balmukund, V., Srihari, Bhalerao, Gopalkrishna M., R., Govindaraj
Format Journal Article
LanguageEnglish
Published Bognor Regis Wiley Subscription Services, Inc 01.06.2024
Subjects
Atomic structure
Band structure of solids
Density functional theory
First principles
Fourier transforms
Infrared spectra
Infrared spectroscopy
non‐analytical terms
Perturbation theory
Phonons
Raman spectroscopy
Vibrations
X-ray diffraction
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Summary: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. Vibrational properties of MgCu2O3 compound have been investigated within the framework of the density functional perturbation theory (DFPT) as well as experimentally, both in excellent agreement. DFT + U methodology was employed along with DFPT calculations for obtaining vibrational properties: phonon density of states and phonon dispersion curves. Dipole–dipole corrections were made in phonon calculations, which affect only some of the IR modes resulting in TO/LO splitting.
ISSN:0377-0486
1097-4555
DOI:10.1002/jrs.6667