Table 3 Average local magnetic moment (µB) of transition metals in pristine LiNiO2, LiCoO2, and LiMnO2 using different functionals

From: Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional

 

PBE

PBE+U

PBE+U+D3

SCAN

SCAN+D3

LNO

0.76

1.12

1.04

0.86

0.84

LCO

0.00

0.00

0.00

0.00

0.00

LMO

3.49

3.90

3.89

3.60

3.58

Back to article page