Table 2 Impact of SOC on the band gaps of the crystalline GST samples

From: High-efficiency computational methodologies for electronic properties and structural characterization of Ge-Sb-Te based phase-change materials

 

GST-326

GST-225

GST-124

GST-147

Te content

54.5%

55.6%

57.1%

58.3%

\({E}_{g}^{{\rm{GGA}}}-{E}_{g}^{{\rm{GGA}}+{\rm{SOC}}}\) (eV)

0.23

0.23

0.28

0.15

\({E}_{g}^{{\rm{shGGA}}-\frac{1}{2}}-{E}_{g}^{{\rm{shGGA}}-\frac{1}{2}+{\rm{SOC}}}\,\)(eV)

0.29

0.32

0.36

0.44

\({E}_{g}^{{\rm{HSE}}06}-{E}_{g}^{{\rm{HSE}}06+{\rm{SOC}}}\) (eV)

0.24

0.29

0.40

0.45

\({E}_{g}^{{\rm{GGA}}+{\rm{SOC}}}-{E}_{g}^{{\rm{HSE}}06+{\rm{SOC}}}\) (eV)

−0.57

−0.53

−0.51

−0.33

\({E}_{g}^{{\rm{shGGA}}-\frac{1}{2}+{\rm{SOC}}}-{E}_{g}^{{\rm{HSE}}06+{\rm{SOC}}}\) (eV)

−0.02

0.03

0.01

0.03

  1. This table presents data on the influence of spin-orbit coupling (SOC) for four crystalline GST compounds (GST-326, GST-225, GST-124, GST-147). It lists the Te content for each compound and provides the calculated differences in band gaps between computational methods with and without SOC (GGA, shGGA-1/2, HSE06), as well as the differences between the results of selected methods when SOC is included.
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