Table 2 Calculated band gap (Eg in eV) and magnetic moment (μB per formula unit) of Ba2BNiO6 materials in comparison with similar other double perovskites.

From: Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6

Material

Approximation

Bandgap

Magnetic moment

Overall electronic structure

↑

↓

Ba2FeNiO6

GGA

–

–

4.59

M

GGA + mBJ

–

1.66

4.0

HM

Ba2CoNiO6

GGA

–

–

5.72

M

GGA + mBJ

0.11

1.22

5.0

SC

Ba2FeMoO621

GGA

–

–

4.0

HM

Ba2FeMnO626

GGA

–

0.31

7.0

HM

GGA + U

–

3.0

7.0

HM

Sr2FeCoO629

GGA + U

–

0.8

5.22

HM

  1. M metallic, SC semiconducting, HF half-metallic.
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