Table 1 Ground-state parameters of Ba2BNiO6 double perovskites namely tolerance factor (\(t\)); lattice constant (a); bulk modulus (B0) and its pressure derivative (B0′); optimized energy of FM phase (EFM); enthalpy of formation per atom (EForm), cohesive energy per atom (EC); energy difference between different magnetic phases EFM-ENM and EFM-EAFM.

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

t

a (Å)

B0 (GPa)

B0′

EFM (eV)

EC (eV)

EForm (eV)

EFM-ENM (eV)

EFM-EAFM (eV)

Stable magnetic phase

Ba2FeNiO6

0.93

7.89

136.78

4.83

− 531,055.62

5.23

− 3.30

− 1.15

− 0.69

FM

Ba2CoNiO6

0.95

7.90

130.11

4.93

− 534,336.70

4.61

− 2.95

− 0.61

− 0.51

FM

Ba2FeMoO621

–

8.08

144.71

4.40

–

–

–

–

–

FM

Ba2FeMnO626

0.99

7.97

148.17

5.05

–

5.38

–

–

–

FM

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