期刊
PHYSICAL REVIEW B
卷 83, 期 12, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.121101
关键词
-
资金
- DFG [FOR-1346]
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.
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