Table 1 Exchange energy of ferromagnetic BCC-Fe calculated by various NAOs basis

From: Integrating deep-learning-based magnetic model and non-collinear spin-constrained method: methodology, implementation and application

Jij (meV)

DZP-v2.0

DZP-v2.1

TZDP-v2.1

Ref. 44

Ref. 45

NN

11.73

17.88

20.23

16.57

19.48

2NN

12.06

11.58

12.23

14.69

11.09

3NN

−0.05

−0.36

−1.11

−0.57

−0.20

4NN

−2.17

−1.15

−1.93

−2.52

−1.71

  1. The cutoff radii is 7 Bohr for all orbitals. “NN” represents the nearest-neighbor exchange, “2NN” refers to the second one, and beyond. Ref. 44 utilizes a private code based on the linear muffin-tin orbital (LMTO) method. Brillouin-zone integrals are calculated by using 1661 irreducible k points. This table shows the result calculated by the PBE functionals. In Ref. 45, J is evaluated in the framework of the first principles tight-binding linear muffin-tin orbital method with Vosko-Wilk-Nusair functional. The integration over the full Brillouin zone was performed for very distant coordination shells up to the 195th shell for the bcc lattice.
Back to article page