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• W2188231329 abstract "The pressure induced twisted distortion of the diagonal-double tetrahedrons (DDTs) in Tc2O7 and the corresponding anomalous lattice variation under pressure were unraveled based on van der Waals (vdW) corrected density functional theory calculations. We show that the optPBE functional precisely represents the crystal structure of Tc2O7 with less than 0.5% volume overestimation. The flexibility of the Tc2O7 cell originating from the weak vdW interactions between the Tc2O7 DDTs is confirmed. On the contrary, we have found that the strong ionic bonding in the Tc2O7 DDT leads to the rigidity of the Tc2O7 DDT. According to the analysis of chemical bonding characterization, the pressure induced distortion of the Tc2O7 DDT leads to inhomogeneous Tc–O bonding distributions." @default.
• W2188231329 created "2016-06-24" @default.
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• W2188231329 date "2016-01-01" @default.
• W2188231329 modified "2023-10-16" @default.
• W2188231329 title "The pressure induced twisted distortion in the flexible oxide Tc₂O₇" @default.
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• W2188231329 doi "https://doi.org/10.1039/c5ce02041g" @default.
• W2188231329 hasPublicationYear "2016" @default.
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