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First principles investigations of the structural, elastic, vibrational, and thermodynamic properties of TiMg2O4 oxide spinels: cubic and tetragonal phases

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Abstract

In the present study ab initio methology under density functional theory with generalized gradient approximation is used to study the structural, elastic, and vibrational properties of TiMg2O4 with cubic and tetragonal phases with space groups (Fd\( \overline{3} \)m) and P4_122, respectively. The present study shows that the studied compound TiMg2O4 is mechanically stable in both phases. Both phases have ductile nature and strong anisotropic properties, and it is also observed that the tetragonal phase has more anisotropic properties compared to the cubic phase. Obtained structural parameters are in good agreement with related literature.

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Authors and Affiliations

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

    A. K. Kushwaha

  2. Department of Physics, Faculty of Arts and Sciences, Adiyaman University, 02100, Adiyaman, Turkey

    S. Akbudak

  3. Department of Physics, Faculty of Science, Gazi University, 06500, Ankara, Turkey

    G. Uğur & Ş. Uğur

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  1. A. K. Kushwaha
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  2. S. Akbudak
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  3. G. Uğur
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  4. Ş. Uğur
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Correspondence to A. K. Kushwaha.

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Kushwaha, A.K., Akbudak, S., Uğur, G. et al. First principles investigations of the structural, elastic, vibrational, and thermodynamic properties of TiMg2O4 oxide spinels: cubic and tetragonal phases. J Mol Model 25, 210 (2019). https://doi.org/10.1007/s00894-019-4098-0

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