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

By E. Şaşıoğlu, C. Friedrich, S. Blugel. 2011

251 citations recorded by the source corpus.

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.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/f7fb049655fed5f407f9740ccb15359bab296eb7

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In Atomic and Molecular Physics, and Optics

1. A. Floris
2. B. Himmetoḡlu
3. M. Cococcioni
4. Stefano de Gironcoli
5. Iurii Timrov

In Materials Chemistry

1. A. Floris
2. B. Himmetoḡlu
3. M. Cococcioni
4. Stefano de Gironcoli

Citations in the corpus

• Hubbard‐corrected DFT energy functionals: The LDA+U description of correlated systems (2013, methodology): “[85] the constrained RPA approach [86] is used to evaluate the Hubbard U in transition metals and to stress the importance of its dependence on frequency for these materials.”