Table 2 Lattice constant, bulk modulus and its pressure derivative, the minimum energy E0 and bond lengths for BaFeO3 and CaFeO3.

From: Ferromagnetic and half metallic properties of BaFeO₃ and CaFeO₃ for spintronic applications

 

a0 (Ẳ)

B (GPa)

B’

E0 (Ry)

Bond lengths (Ẳ)

BaFeO3

Theor.

Exp.

3.9656

4.01520

3.9718,18,19

138.34

124.703

167.64

3.335

4.595

− 19276.184117

Fe-O = 1.982

Ba-O = 2.804

Ba-Fe = 3.4343

CaFeO3

Theor.

Exp.

3.777

3.722

3.7720

157.51

178.302

4.758

4.6402

− 4358.245975

− 4352.77242

Fe-O = 1.888

1.8602

Ca-O = 2.6707

2.6302

Ca-Fe = 3.2709

3.2112

Back to article page