Table 1 Calculated structural parameters of β-Ga2O3 and the previous theoretical along with experimental results.

From: Effects of oxygen vacancies on the structural and optical properties of β-Ga2O3

β-Ga2O3

Functional

a(Å)

b(Å)

c(Å)

β(°)

Formation energy (eV)

This work

GGA

12.55

3.08

5.89

103.67

−9.57

Ref. 13

GGA

12.45

3.08

5.88

103.70

−9.3

Ref. 14

HSE06

12.27

3.05

5.82

103.82

—

Ref. 18

B3LYP

12.34

3.08

5.87

103.9

—

Exp29

—

12.23

3.04

5.80

103.7

−11.3

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