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Structural, electronic, elastic and optical properties of double spinel MgAlGaO4: a DFT investigation

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Abstract

Structural, electronic, elastic, and optical properties of double spinel structure compound MgAlGaO4 have been investigated using first-principles density functional theory. The calculated band structure represents that the examined compound shows a wide band semiconducting nature with a band gap of 3.796 eV. Therefore, it is useful for making devices of short wavelength LEDs and lasers and also useful for military applications for radars. The results of elastic constants show that the studied double spinel structure compound MgAlGaO4 is mechanically stable. The calculated flexibility indicator of the materials, i.e., Pugh’s ductility index (B/G) is 2.001 represents that the above compound is ductile under ambient conditions. The optical parameters such as the dielectric constant (real and imaginary), optical conductivity, refractive index, absorption and extinction coefficient, and the electronic energy loss function have been investigated. The optical properties show that this compound is useful for making photovoltaic solar cells.

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Authors and Affiliations

  1. Department of Physics, K.N. Govt. P.G. College, Gyanpur, Bhadohi, Uttar Pradesh, 221304, India

    A. K. Kushwaha

  2. Department of Physics, S.I.G. Govt. P.G. College, Lalganj, Mirzapur, Uttar Pradesh, India

    A. K. Kushwaha

  3. Department of Physics, Ankara Hacı Bayram Veli University, 06900, Ankara, Turkey

    E. Güler

  4. Department of Physics, Gazi University, 06500, Ankara, Turkey

    A. Özdemir, A. E. Genç & G. Uğur

Authors
  1. A. K. Kushwaha
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  2. E. Güler
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  3. A. Özdemir
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  4. A. E. Genç
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  5. G. Uğur
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Correspondence to A. K. Kushwaha.

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Structural, electronic, elastic and optical properties of double spinel structure compound MgAlGaO4 have been investigated using first-principles density functional theory. The calculated band structure represents that the examined compound shows a wide band semiconducting nature. Therefore, it is useful for making devices of short wavelength LEDs and lasers and also useful for military applications for radars. The results of elastic constants show that the studied double spinel structure compound MgAlGaO4 is mechanically stable. The calculated flexibility indicator of the materials, i.e., Pugh’s ductility index (B/G) is 2.001 represents that the above compound is ductile under ambient conditions. The optical parameters such as the dielectric constant (real and imaginary), optical conductivity, refractive index, absorption and extinction coefficient and the electronic energy loss function have been investigated. The optical properties show that this compound is useful for making photovoltaic solar cells.

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Kushwaha, A.K., Güler, E., Özdemir, A. et al. Structural, electronic, elastic and optical properties of double spinel MgAlGaO4: a DFT investigation. Indian J Phys (2024). https://doi.org/10.1007/s12648-024-03171-x

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