Table 1 Lattice parameters (Å) and angle β (∘) for five polymorphs predicted by GGA-DFT, soapGAP and tabGAP.

From: Complex Ga2O3 polymorphs explored by accurate and general-purpose machine-learning interatomic potentials

 

Exp.

DFT

soapGAP

tabGAP

β-phase (Monoclinic, C2/m)

a

12.214

12.460

12.480

12.482

b

3.037

3.086

3.086

3.084

c

5.798

5.879

5.871

5.885

\(\angle{\beta}\)

103.832

103.680

103.600

103.880

κ-phase (Orthorhombic, Pna21)

a

5.046

5.126

5.141

5.144

b

8.702

8.802

8.780

8.792

c

9.283

9.419

9.413

9.419

α-phase (Hexagonal, \(R\overline{3}c\))

a = b

4.982

5.064

5.066

5.067

c

13.433

13.632

13.634

13.610

δ-phase (Cubic, \(Ia\overline{3}\))

a = b = c

9.255

9.411

9.411

9.415

γ-phase (Cubic*, \(Fd\overline{3}m\))

\(\overline{a}\simeq \overline{b}\simeq \overline{c}\)

8.238

~8.370

~8.360

~8.355

  1. The experimental (Exp.) data are taken from refs. 74,75 (for β),14 (for κ),76 (for α),77 (for δ), and 78 (for γ). The γ-phase is a defective spinel-type structure with inherent disorder16,79, so the exact lattice parameter is not well-defined, and an averaged value over three random cells is shown here. The parameters for the β- and α-phases are for the 20- and 30-atom conventional cells, respectively.
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