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• W2806940663 abstract "We have carried out a computational study of the behavior under pressure of three polymorphs of MgIn2S4. Ab initio calculations are performed to determine the equation of state parameters of direct (DS) and inverse (IS) spinel phases, and a defect-LiTiO2-type (LTO) structure observed at high pressure. It has been shown that the DS phase has higher enthalpy at zero pressure than the IS one, and the latter undergoes a pressure-induced transition to the LTO structure at 8 GPa, very close to the experimental value. Additionally, the topological analysis of the electron density of this IS phase indicates that the size and atomic-like bulk modulus associated with the sulfur atom are the key contributions to B0 of the IS phase of MgIn2S4. This result is in concordance with the anomalous trend found for B0 at AB2X4 spinels (X=O, S, Se) as X increases its atomic number." @default.
• W2806940663 created "2018-06-13" @default.
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• W2806940663 date "2018-05-31" @default.
• W2806940663 modified "2023-09-27" @default.
• W2806940663 title "Quantum-mechanical simulations of pressure effects on MgIn₂S₄ polymorphs" @default.
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• W2806940663 doi "https://doi.org/10.1080/01411594.2018.1480782" @default.
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