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

  1. Values of the volume deformation potential for the materials with the highest absolute values of the estimator \({\widetilde{{{\Xi }}}}_{{{{\rm{gap}}}}}\). We show the materials project ID, the band gap calculated with both the PBE and the mBJ approximations, the estimator \({\widetilde{{{\Xi }}}}_{{{{\rm{gap}}}}}\), and the deformation potential calculated with PBE and mBJ.