This title appears in the Scientific Report :
2012
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevLett.109.146401 in citations.
Please use the identifier: http://hdl.handle.net/2128/7595 in citations.
Strength of the Effective Coulomb Interaction at Metal and Insulator Surfaces
Strength of the Effective Coulomb Interaction at Metal and Insulator Surfaces
The effective on-site Coulomb interaction (Hubbard U) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles calculations employing the constrained random-phase approximation we...
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Personal Name(s): | Sasioglu, E. |
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Friedrich, C. / Blügel, S. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien; PGI-1 Jülich-Aachen Research Alliance - Simulation Sciences; JARA-SIM JARA-FIT; JARA-FIT |
Published in: | Physical review letters, 109 (2012) S. 146401 |
Imprint: |
College Park, Md.
APS
2012
|
Physical Description: |
146401 |
DOI: |
10.1103/PhysRevLett.109.146401 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review Letters
109 |
Subject (ZB): | |
Link: |
Get full text OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/7595 in citations.
The effective on-site Coulomb interaction (Hubbard U) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles calculations employing the constrained random-phase approximation we show that this is indeed the case for simple metals and insulators but not necessarily for transition metals and insulators that exhibit pronounced surface states. In the latter case, the screening contribution from surface states as well as the influence of the band narrowing increases the electron polarization to such an extent as to overcompensate the decrease resulting from the reduced effective screening volume. The Hubbard U parameter is thus substantially reduced in some cases, e.g., by around 30% for the (100) surface of bcc Cr. |