Journal
PHYSICAL REVIEW B
Volume 83, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.121101
Keywords
-
Funding
- DFG [FOR-1346]
Ask authors/readers for more resources
The effective on-site Coulomb interaction (Hubbard U) between localized d electrons in 3d, 4d, and 5d transition metals is calculated employing a parameter-free realization of the constrained random-phase approximation using Wannier functions within the full-potential linearized augmented-plane-wave method. The U values lie between 1.5 and 5.7 eV and depend on the crystal structure, spin polarization, d electron number, and d orbital filling. On the basis of the calculated U parameters, we discuss the strength of the electronic correlations and the instability of the paramagnetic state toward the ferromagnetic one for 3d metals.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available