Table 5 Full deformation potential for specific entries.
From: Computational screening of materials with extreme gap deformation potentials
Material | MP-ID | GapPBE | GapmBJ | \({\widetilde{\Xi }}_{{{{\rm{gap}}}}}\) (eV) | ΞPBE (eV) | ΞmBJ (eV) |
|---|---|---|---|---|---|---|
GeO2 | mp-470 | 1.19 | 3.54 | −13.71 | −10.21 | −11.45 |
Sr2AlSbO6 | mp-1208835 | 1.84 | 3.27 | −12.92 | −11.01 | −11.39 |
SrSnO3 | mp-546973 | 0.94 | 2.95 | −12.75 | −12.34 | −12.80 |
Sr2GaSbO6 | mp-6065 | 0.68 | 2.60 | −12.57 | −11.20 | −11.71 |
Al2O3 | mp-1143 | 5.85 | 7.55 | −12.50 | −11.99 | −12.47 |
BaSr(SnO3)2 | mp-1227736 | 0.62 | 5.70 | −12.34 | −11.95 | −12.22 |
BaGe(PO4)2 | mp-1095485 | 4.09 | 8.98 | −12.34 | −6.12 | −8.11 |
TeWO6 | mvc-5676 | 1.25 | 2.21 | −12.25 | −13.18 | −14.27 |
LiAlO2 | mp-8001 | 6.17 | 8.05 | −12.25 | −9.59 | −9.07 |
SrGe(PO4)2 | mp-1101981 | 4.02 | 6.11 | −12.24 | −5.86 | −3.35 |
PNO | mp-38975 | 5.14 | 6.42 | −12.02 | −7.78 | −10.09 |
LiAsF6 | mp-9144 | 5.00 | 7.12 | −11.91 | −1.90 | −1.72 |
AlSbO4 | mp-676861 | 1.52 | 3.04 | −11.80 | −8.42 | −8.55 |
GaBO3 | mp-1078259 | 3.77 | 5.96 | −11.76 | −11.95 | −12.63 |
LiPF6 | mp-9143 | 7.52 | 10.31 | −11.70 | −3.19 | −2.03 |
Hg | mp-1184554 | 0.31 | 0.59 | 5.75 | 7.40 | 5.83 |
CsSnCl3 | mp-1070375 | 1.05 | 2.13 | 5.36 | 3.17 | 6.76 |
CsSnBr3 | mp-27214 | 0.79 | 1.36 | 5.14 | 2.38 | 2.72 |
Tl3AsF6 | mp-1238924 | 3.16 | 4.75 | 5.07 | 1.19 | −0.11 |
RbSnBr3 | mp-998157 | 0.97 | 1.59 | 4.91 | 5.16 | 7.96 |
RbSnCl3 | mp-998156 | 1.54 | 2.82 | 4.75 | 9.32 | 12.83 |
TlGeBr3 | mp-998153 | 1.51 | 2.21 | 4.65 | 4.73 | 6.25 |
K2InSbBr6 | mp-1112183 | 0.24 | 0.48 | 4.57 | 6.80 | 6.64 |
Cs2TlSbF6 | mp-1112563 | 2.50 | 4.95 | 4.54 | 3.55 | 6.63 |
SnS | mp-559676 | 0.39 | 0.72 | 4.54 | 2.05 | 3.08 |
Rb2InSbBr6 | mp-1114390 | 0.31 | 0.55 | 4.53 | 6.77 | 6.87 |
K2InSbCl6 | mp-1112017 | 0.69 | 1.30 | 4.51 | 6.92 | 10.11 |
Rb3SbF6 | mp-1237359 | 3.69 | 5.08 | 4.50 | −1.69 | −2.54 |
LiAuS | mp-29829 | 1.57 | 2.32 | 4.50 | 4.81 | 5.30 |
CsGeBr3 | mp-570223 | 0.79 | 1.23 | 4.49 | 1.66 | 7.72 |