Abstract
The variation of structural, mechanical, anisotropy, and electronic properties of \(\hbox {MgTi}_{{2}}\hbox {O}_{{4}}\) with pressure up to 40 GPa have been studied by employing DFT based ab-initio technique for the first time. The slight variation between the optimized and experimental lattice constant ensures the accuracy of the present work, and slightly decreased with pressure. The investigated zero pressure elastic constants and their linear response to pressure up to 40 GPa confirms the stability of cubic phase as the Born stability criteria are satisfied. A transition from cubic to tetragonal phase of \(\hbox {MgTi}_{{2}}\hbox {O}_{{4}}\) is observed at 50 GPa pressure. The ductile nature of \(\hbox {MgTi}_{{2}}\hbox {O}_{{4}}\) is exhibited in this study, which is enhanced with increasing pressure effect. The anisotropy factors are increased sharply with pressure indicating the changes of physical properties of \(\hbox {MgTi}_{{2}}\hbox {O}_{{4}}\) in different directions under pressure. The band structure and density of states reveal the metallic nature of \(\hbox {MgTi}_{{2}}\hbox {O}_{{4}}\), which can be slightly tuned under pressure. Therefore, our simulation results clearly elucidate the significance of taking into account the pressure effects on the physical properties of \(\hbox {MgTi}_{{2}}\hbox {O}_{{4}}\).
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This manuscript has associated data in a data repository. [Authors’ comment: All data needed to evaluate the conclusion of this study are presented in the paper. Additional data are available from the corresponding author upon reasonable request].
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The authors are grateful to the Pabna University Science and Technology (PUST), Bangladesh for partly financial support during this research work.
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RK: investigation, methodology, data curation, and writing original draft; MAR: formal analysis, conceptualization, and review-editing; MZH: formal analysis, validation, and review-editing; KMH: conceptualization, supervision, formal analysis, and review-editing.
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Khatun, R., Rahman, M.A., Hasan, M.Z. et al. Effects of pressure on the structural, mechanical, anisotropic, and electronic properties of \(\hbox {MgTi}_{2}\hbox {O}_{4}\) via density functional theory. Eur. Phys. J. B 94, 113 (2021). https://doi.org/10.1140/epjb/s10051-021-00119-6
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DOI: https://doi.org/10.1140/epjb/s10051-021-00119-6