Table 2 Promising TCMs from HT calculations

K₂Sn₂O₃

2.3

0.27

Rb₂Sn₂O₃

2.3

0.37

K₂Pb₂O₃

2.6

0.39

K₂Sn₂O₃

2.4

0.42

Sb₄Cl₂O₅

3.8

0.49

PbTiO₃

3.2

0.48

B₆O

3.0

0.71

Ca₄As₂O

2.1

0.76

PbHfO₃

3.5

1.08

PbTiO₃

3.7

1.09

PbZrO₃

3.6

1.09

Tl₄O₃

1.6

1.16

Ca₄P₂O

2.3

1.19

ZrSO

4.3

1.25

HfSO

4.5

1.30

NaNbO₂

2.1

1.36

Sr₄P₂O

2.4

1.36

Hg₂SO₄

3.8

1.37

Tl₄V2O₇

4.5

1.44

Sr₄As₂O

2.2

1.46

Hautier et al. ²⁸

E_g (eV)

\(M^{e^\ast} _\sigma\)

Cd₂Ge₇O₁₆

4.9 (exp.)

0.16

CdGeO₃

2.4 (GW)

0.18

In₆TeO₁₂

1.7 (GW)

0.18

Cd₂Sb₂O₇

2.8 (exp.)

0.19

HgAs₂O₆

1 (GW)

0.19

HgAsO₃

2.4 (GW)

0.20

Cd₃Cl₂O₂

1.7 (GW)

0.21

ZnSb₂O₆

3 (exp.)

0.21

In₂TeO₆

2.0 (GW)

0.21

GeO₂

>4 (exp.)

0.22

Cd₂GeO₄

3.2 (exp.)

0.22

Ga₂TeO₆

2.2 (GW)

0.22

Bhatia et al. ¹⁰³

\(E_g^{GW}\) (eV)

\(M_\sigma ^ \ast\)

Ba₂BiTaO₆

3.8

0.45

Sarmadian et al. ³⁰

\(E_g^{{\mathrm{HSE}}}\) (eV)

\(M_{{\mathrm{line}}}^ \ast\)

Pr₂SeO₂

3.26

0.69

Gd₂SeO₂

3.07

0.76

Nd₂SeO₂

2.76

0.79

La₂SeO₂

3.49

0.92

Cerqueira et al. ¹⁰⁶

\(E_g^{{\mathrm{DFT}}}\) (eV)

\(M_\sigma ^ \ast\)

AuFeO₂

0.6

0.59

AuScO₂

1.8

0.63

AuAlO₂

0.6

0.71

AgFeO₂

1.1

0.90

AuCoO₂

0.5

1.03

AgGaO₂

0.6

1.09

AgSrO₂

0.6

1.27

AuBaO₂

1.2

1.44

AgAlO₂

1.4

1.49

AuBiO₂

1.3

1.54

AgBO₂

1.4

1.61

AuCrO₂

1.2

1.65

AuHO₂

0.7

1.68

AuCdO₂

0.9

1.76

AgAuO₂

0.6

1.80

AuSrO₂

1.3

1.80

AgLiO₂

0.5

1.85

CuFeO₂

0.9

2.02

AgRhO₂

0.5

2.14

CuHO₂

0.5

2.23

CuGaO₂

0.8

2.23

CuBiO₂

1.0

2.29

AgBiO₂

1.4

2.38

AgCrO₂

1.7

2.48

AuYO₂

2.7

2.49

AgNO₂

1.4

2.57

AgScO₂

2.1

2.58

CuRhO₂

0.7

2.75

Shi et al. ¹⁰⁷

\(E_g^{{\mathrm{HSE}}}\) (eV)

\(M_\sigma ^ \ast\)

AgYS₂

3.16

0.71

KYS₂

3.37

1.23

CsLaO₂

4.11

2.16

BrLaO₂

3.92

2.23

Yim et al. ³⁷

\(E_g^{\mathrm{HSE}}\) (eV)

\(M_{{\mathrm{line}}}^ \ast\)

Rb₂Sn₂O₃

0.28

1.66

La₄O₄Se₃

0.29

1.68

K₂Sn₂O₃

0.32

1.89

Cu₃VO₄

2.55

2.01

CsCuO

1.21

2.45

Cu₃PO₄

3.50

2.55

BaCu₂O₂

2.34

2.75

Cu₂LiO₂

2.06

2.79

CuRbO

6.02

2.80

Cu₂NaO₂

2.19

2.83

CuNaO

9.01

2.96

CuKO

5.73

2.99

Sn₄O₂F₄

1.68

3.05

CuLiO

2.76

3.10

La₂O₂Te

0.65

3.12

Cu₂SO₄

3.78

3.19

Y₂OS₂

1.41

3.67

SnSO₄

1.12

5.40

Yan et al. ¹⁰⁵

\(E_g^{{\mathrm{HSE}} + {\mathrm{GW}}}\) (eV)

\(M_{{\mathrm{fitted}}}^ \ast\)

TaIrGe

2.64

0.39–0.96

Varley et al. ¹⁰⁸

\(E_g^{{\mathrm{DFT}}}\) (eV)

\(m_\sigma ^ \ast\)

BP

1.24

0.34

AlP

1.63

0.56

Raghupathy et al. ²⁹

\(E_g^{{\mathrm{HSE}}}\) (eV)

\(M_{{\mathrm{fitted}}}^ \ast\)

MgTe

4.2

0.18

Al₂Se₃

3.1

0.56

ZnS

3.5

0.70

MgS

5.5

0.96

Raghupathy et al. ¹¹⁰

\(E_g^{{\mathrm{HSE}}}\) (eV)

\(M_\sigma ^ \ast\)

IrSbS

3.08

0.39

Ba₂GeSe₄

3.01

0.60

Ba₂SiSe₄

3.96

0.75

Ba(BSe₃)₂

3.53

0.78

NbCu₃Se₄

3.13

0.82

VCu₃S₄

3.68

0.93

CuBS₂

3.41

1.00

Ha et al. ¹⁰⁹

\(E_g^{GW} (eV)\)

\(M^\ast_\sigma\)

Li₃Sb

3.06

0.24

CaTe

3.50

0.60