Pressure induced ferroelastic phase transition in LuLiF4 compound

Anastasia Petrova; Benoit Minisini; Dmitrii Tayurskii; Oleg Nedopekin

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Pressure induced ferroelastic phase transition in LuLiF4 compound

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arxiv 1405.7852 v1 pith:L2PIG2NN submitted 2014-05-30 cond-mat.mtrl-sci physics.comp-ph

Anastasia Petrova , Oleg Nedopekin , Dmitrii Tayurskii , Benoit Minisini This is my paper · ORCID

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keywords lulif4phasetransitionbeenferroelasticpressurestructurebehavior

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The behavior of LuLiF4 sheelite (I41/a, Z = 4) under hydrostatic pressure was investigated by means of the first principles calculations. The ferroelastic phase transition from the tetragonal structure of LuLiF4 to fergusonite structure (C12/c1, Z = 4) has been found at 10.5 GPa. It has been determined that this is the second order phase transition.

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