This title appears in the Scientific Report :
2011
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.83.121101 in citations.
Please use the identifier: http://hdl.handle.net/2128/10940 in citations.
Effective Coulomb interaction in transition metals from constrained random-phase approximation
Effective Coulomb interaction in transition metals from constrained random-phase approximation
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...
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Personal Name(s): | Sasioglu, E. |
---|---|
Friedrich, C. / Blügel, S. | |
Contributing Institute: |
Quanten-Theorie der Materialien; PGI-1 Jülich-Aachen Research Alliance - Simulation Sciences; JARA-SIM JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; IAS-1 |
Published in: | Physical Review B Physical review / B, 83 83 (2011 2011) 12 12, S. 121101 121101 |
Imprint: |
College Park, Md.
APS
2011
|
Physical Description: |
121101 |
DOI: |
10.1103/PhysRevB.83.121101 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review B
83 |
Subject (ZB): | |
Link: |
Get full text OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/10940 in citations.
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. |