Table 1 DFT-calculated energy barriers of phase transition and polarisation switching in ZrO2 and HfO2

From: Direct observation of cation-dependent polarisation switching dynamics in fluorite ferroelectrics

 

Energy (eV)

 
 

ZrO2

HfO2

Relative energy of T phase w.r.t. O phase

0.11

0.30

T → O phase transition barrier

0.14

0.19

O → T phase transition barrier

0.25

0.49

180-degree switching barrier

0.18 (inner) 0.82 (cross)

0.34 (inner) 0.97 (cross)

90-degree switching barrier

0.37

0.59

  1. Relative energy of T phase to O phase, energy barrier of 180-/90-degree polarisation switching and O → T/T → O phase transition in ZrO2 and HfO2 evaluated by NEB method in DFT calculations.
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