Table 5 Structural parameters and self-energy correction schemes

Sb₂Te₃

\(R\bar{3}m\) (No. 166)

4.34^a

4.26^b, 4.27^c, 4.34ⁱ

31.44^a

30.45^b, 30.45^c, 31.29ⁱ

shGGA-1/4-1/4

GST-147

\(P\bar{3}m1\) (No. 164)

4.23^a

4.24^j

24.05^a

23.76^j

shGGA-0-0-1/2

GST-124

\(R\bar{3}m\) (No. 166)

4.23^a

4.27 ^d, 4.25 ^h, 4.25 ^h

41.26^a

41.7^d, 41.0^h, 41.0^h

shGGA-0-0-1/2

GST-225

\(P\bar{3}m1\) (No. 164)

4.21^a

4.22^e, 4.25 ^h

17.16^a

17.24^e, 18.27 ^h

shGGA-0-0-1/2

GST-326

\(R\bar{3}m\) (No. 166)

4.21^a

4.21 ^f, 4.25 ^h

61.76^a

62.31 ^f, 62.6 ^h

shGGA-0-0-1/2

GeTe

\(R3m\) (No. 160)

4.23^a

4.17 ^g, 4.23^k

10.86^a

10.62 ^g, 10.92^k

shGGA-0-1/2