Published in
Royal Society of Chemistry, Dalton Transactions, 14(53), p. 6224-6233, 2024
DOI: 10.1039/d4dt00179f
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Phonon softening induced phase transition of CeSiO<sub>4</sub>: a density functional theory study
Journal article published in 2024 by
Xiaodong Zhao,
Andrew C. Strzelecki 
,
Nicolas Dacheux ,
Liang Qi,
Xiaofeng Guo
,
Nicolas Dacheux ,
Liang Qi,
Xiaofeng Guo
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Abstract
We used DFT+U to explore high-P structures and energetics of CeSiO4, and found the stetindite → scheelite transition at ∼15 GPa (>8.4 GPa predicted by enthalpy) is driven by lattice instability, due to softening and imaginary state of the Eg1 mode.