Table 3 Theoretically predicted values of the charge-transfer energies between Cu 3d and O 2p orbitals and two Cu energy splitting using various XC functionals for three different phases of pristine LCO and doped LSCO systems.

From: Sensitivity of the electronic and magnetic structures of cuprate superconductors to density functional approximations

  

Pristine LCO

Doped LSCO

Functional

Phase

Δdp (eV)

\({\Delta }_{{{{{{e}}}}}_{{{{{g}}}}}}\) (eV)

Δdp (eV)

\({\Delta }_{{{{{{e}}}}}_{{{{{g}}}}}}\) (eV)

 

LTO

2.41

0.74

3.49

0.60

PBE

LTT

2.38

0.75

3.30

0.62

 

HTT

2.41

0.79

3.46

0.59

 

LTO

2.41

0.77

3.52

0.62

TPSS

LTT

2.23

0.78

3.50

0.63

 

HTT

2.26

0.80

3.44

0.63

 

LTO

2.37

0.77

3.50

0.61

revTPSS

LTT

2.24

0.78

3.49

0.62

 

HTT

2.23

0.80

3.46

0.63

 

LTO

2.52

1.00

3.95

0.73

M06L

LTT

2.54

1.06

3.91

0.74

 

HTT

2.46

1.07

3.75

0.81

 

LTO

2.99

1.34

5.00

1.07

MS0

LTT

2.84

1.37

4.75

1.14

 

HTT

2.93

1.35

5.16

1.09

 

LTO

3.00

1.21

4.76

0.89

MS2

LTT

2.91

1.22

4.97

0.87

 

HTT

2.92

1.20

4.66

0.93

 

LTO

3.01

1.23

4.84

0.95

SCAN

LTT

2.93

1.24

4.79

0.95

 

HTT

2.92

1.24

4.71

0.96

 

LTO

2.64

0.96

4.18

0.72

SCAN-L

LTT

2.54

0.96

4.20

0.72

 

HTT

2.49

0.95

3.89

0.80

 

LTO

2.55

1.06

4.17

0.92

rSCAN

LTT

2.45

1.08

4.18

0.92

 

HTT

2.47

1.12

4.1

0.93

 

LTO

2.52

1.08

4.19

0.92

r2SCAN

LTT

2.45

1.09

4.22

0.93

 

HTT

2.47

1.13

4.15

0.93

 

LTO

2.65

0.98

4.18

0.73

r2SCAN-L

LTT

2.55

0.98

4.21

0.74

 

HTT

2.46

0.96

3.91

0.83

 

LTO

7.35

2.76

9.89

2.80

HSE06

LTT

6.91

2.82

–

–

 

HTT

7.15

2.74

–

–

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