Effective Coulomb interaction in transition metals from constrained random-phase approximation

Abstract

The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new 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, \textit{d} electron number, and \textit{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 towards the ferromagnetic one for 3\textit{d} metals.

4 pages

References in corpus (7)

• Calculations of Hubbard U from first-principles
• Screened Coulomb interaction in the maximally localized Wannier basis
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• Maximally Localized Wannier Functions within the FLAPW formalism
• Wannier-function approach to spin excitations in solids
• Direct observation of paramagnons in palladium
• Itinerant ferromagnetism in the multiorbital Hubbard model: a dynamical mean-field study

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