Investigation of Structural, Electronic and Magnetic Properties of Sr2MnMoO6 Perovskite Using Density Functional Theory (DFT)
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Keywords:
SrMnMoO6, perovskites, electronic properties, optical properties, FP-LAPWAbstract
Perovskites are of great interest for optoelectronics due to their unique electronic structures
and light absorption capabilities across a wide wavelength range. They exhibit unique properties that
make them highly promising for applications in energy production, storage, magnetic materials, and
photovoltaic technologies. These materials can potentially be used in devices such as solar cells,
photodetectors, and LEDs due to their suitable photovoltaic properties. As a member of the perovskites
family, SrMnMoO6 stands out because the distinctive structures and characteristics of perovskites enable
them to be versatile candidates for advanced technological applications.In this study, we investigated the
structural, electronic, and optical properties of this compound. The calculations were performed using the
full-potential linearized augmented plane-wave (FP-LAPW) method based on Density Functional Theory
(DFT), employing the Wien2k package. The PBE-GGA (Perdew-Burke-Ernzerhof) functional was used
for the exchange-correlation potential. The calculated structural parameters show good agreement with
experimental data. Additionally, we calculated the density of states (DOS) and electronic band structure.
All compounds were revealed the metallic feature. These results were also found to be in good agreement
with previous studies and experimental data.
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