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Structure Evolution of Ge-Doped CaTiO₃ (CTG) at High Pressure: Search for the First 2:4 Locked-Tilt Perovskite by Synchrotron X-ray Diffraction and DFT Calculations.

ABSTRACT: This research investigates the high-pressure behavior of the Ca(Ti_0.95Ge_0.05)O₃ perovskite, a candidate of the locked-tilt perovskite family (orthorhombic compounds characterized by the absence of changes in the octahedral tilt and volume reduction under pressure controlled solely by isotropic compression). The study combines experimental high-pressure synchrotron diffraction data with density functional theory (DFT) calculations, complemented by the X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS), to understand the structural evolution of the perovskite under pressure. The results show that CTG undergoes nearly isotropic compression with the same compressibility along all three unit-cell axes (i.e., K

SUBMITTER: Ardit M

PROVIDER: S-EPMC10583197 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature

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Structure Evolution of Ge-Doped CaTiO₃ (CTG) at High Pressure: Search for the First 2:4 Locked-Tilt Perovskite by Synchrotron X-ray Diffraction and DFT Calculations.

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Structure Evolution of Ge-Doped CaTiO3 (CTG) at High Pressure: Search for the First 2:4 Locked-Tilt Perovskite by Synchrotron X-ray Diffraction and DFT Calculations.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Structure Evolution of Ge-Doped CaTiO₃ (CTG) at High Pressure: Search for the First 2:4 Locked-Tilt Perovskite by Synchrotron X-ray Diffraction and DFT Calculations.