This title appears in the Scientific Report : 2017 

Nonconventional screening of the Coulomb interaction in FexOy clusters: An ab initio study
Peters, L. (Corresponding author)
Şaşıoğlu, E. / Rossen, Siebe / Friedrich, Christoph / Blügel, S. / Katsnelson, M. I.
Quanten-Theorie der Materialien; IAS-1
JARA - HPC; JARA-HPC
JARA-FIT; JARA-FIT
Quanten-Theorie der Materialien; PGI-1
Physical review / B, 95 (2017) 15, S. 155119
Woodbury, NY Inst. 2017
10.1103/PhysRevB.95.155119
Journal Article
Controlling Configuration-Based Phenomena
Controlling Spin-Based Phenomena
OpenAccess
OpenAccess
Please use the identifier: http://hdl.handle.net/2128/14212 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.95.155119 in citations.
From microscopic point-dipole model calculations of the screening of the Coulomb interaction in nonpolar systems by polarizable atoms, it is known that screening strongly depends on dimensionality. For example, in one-dimensional systems, the short-range interaction is screened, while the long-range interaction is antiscreened. This antiscreening is also observed in some zero-dimensional structures, i.e., molecular systems. By means of ab initio calculations in conjunction with the random-phase approximation (RPA) within the FLAPW method, we study screening of the Coulomb interaction in FexOy clusters. For completeness, these results are compared with their bulk counterpart magnetite. It appears that the on-site Coulomb interaction is very well screened both in the clusters and bulk. On the other hand, for the intersite Coulomb interaction, the important observation is made that it is almost constant throughout the clusters, while for the bulk it is almost completely screened. More precisely and interestingly, in the clusters antiscreening is observed by means of ab initio calculations.