Effects of pressure on the structural, mechanical, anisotropic, and electronic properties of $$\hbox {MgTi}_{2}\hbox {O}_{4}$$ MgTi 2 O 4 via density functional theory

Rukaia Khatun, Md. Atikur Rahman (), Md. Zahid Hasan and Khandaker Monower Hossain ()
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Rukaia Khatun: Pabna University of Science and Technology
Md. Atikur Rahman: Pabna University of Science and Technology
Md. Zahid Hasan: International Islamic University Chittagong
Khandaker Monower Hossain: University of Rajshahi

The European Physical Journal B: Condensed Matter and Complex Systems, 2021, vol. 94, issue 5, 1-9

Abstract: Abstract The variation of structural, mechanical, anisotropy, and electronic properties of $$\hbox {MgTi}_{{2}}\hbox {O}_{{4}}$$ MgTi 2 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 $$\hbox {MgTi}_{{2}}\hbox {O}_{{4}}$$ MgTi 2 O 4 is observed at 50 GPa pressure. The ductile nature of $$\hbox {MgTi}_{{2}}\hbox {O}_{{4}}$$ MgTi 2 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 $$\hbox {MgTi}_{{2}}\hbox {O}_{{4}}$$ MgTi 2 O 4 in different directions under pressure. The band structure and density of states reveal the metallic nature of $$\hbox {MgTi}_{{2}}\hbox {O}_{{4}}$$ MgTi 2 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 $$\hbox {MgTi}_{{2}}\hbox {O}_{{4}}$$ MgTi 2 O 4 . Graphical abstract

Date: 2021
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DOI: 10.1140/epjb/s10051-021-00119-6

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