Table 1 Structural information and properties of wz monolayer.

From: Multiferroicity and giant in-plane negative Poisson’s ratio in wurtzite monolayers

Crystal

a

b

F

PBESOC

HSESOC

α

ΔE1

ΔE2

va

vb

Ea

Eb

f

ZnS

6.98

6.37

9.6

3.03

4.15

0.14

66.89

25.14

−0.206

−0.521

9.20

23.71

10.91

ZnSe

6.98

6.54

6.7

2.66

3.67

1.04

29.36

30.54

−0.230

−0.650

6.88

19.29

7.82

ZnTe

7.26

6.97

4.2

2.54

3.38

1.94

16.79

33.28

−0.289

−0.898

4.10

13.04

6.67

CdS

7.57

6.90

9.7

2.27

3.27

~0

50.13

22.08

−0.135

−0.262

7.65

16.00

8.85

CdSe

7.54

7.03

7.3

2.09

2.98

0.91

27.46

25.12

−0.163

−0.373

6.14

13.51

5.96

CdTe

7.74

7.40

4.6

2.11

2.88

1.67

9.41

25.69

−0.274

−0.667

4.78

10.34

4.96

  1. Lattice constants a and b (Å), FC strains F (%), bandgaps (eV) with different functionals (PBESOC and HSESOC), liner-splitting constants α (eV∙Å), transition barrier (meV/atom) ΔE1 for FEA/B-1 → CS and ΔE2 for CS → FEA/B-2 phase changing process, and NPR value v along lattice direction, anisotropic Young’s modulus E (N/m), and highest vibration frequency (THz) for wz monolayers.
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