Table 2 Piezoelectric tensor elements and spontaneous polarizations of NbOX2.

From: Data-driven discovery of high performance layered van der Waals piezoelectric NbOI2

Formula

e11

e12

e13

e26

e35

d11

d12

d26

Px

NbOCl2

25.1

−1.1

−0.4

0.8

0.0

27.4

−4.1

5.4

185

NbOBr2

26.4

−1.0

−0.4

0.8

0.0

30.0

−4.1

5.8

170

NbOI2

31.6

−1.0

−0.3

0.7

0.0

42.2

−5.1

5.2

143

  1. Sheet piezoelectric stress tensor elements eij are in units of 10−10 C m−1 and piezoelectric strain tensor elements dij are in pm V−1. Piezoelectric tensor elements that are zero due to symmetry of the space group are omitted here. Spontaneous polarization along the x-direction (Px) in pC m−1 is calculated as the difference between the polarization of the equilibrium and symmetric structures.
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