Publications in Scientific Journals:
V. Drchal, R. Hammerling, P. Weinberger:
"Screening, charge distribution, and electron correlations in metallic alloys";
Physical Review B,
We study a model of charge transfer in alloys proposed by Bruno, Zingales, and Wang (Phys. Rev. Lett. 91,
166401, 2003) show its connection with electron-electron correlations. We then investigate in detail the
properties of Madelung and related matrices, the mechanism leading to the screening of the electrostatic
interactions between atomic net charges in random alloys, and calculate the screened interactions. Furthermore,
we derive an expression for the total energy and show that the fluctuation contributions to the local and
Madelung energy mutually cancel. We then derive and discuss the probability distribution function of local
charges and make a comparison with calculations for large supercells. Finally, we discuss the relation of the
present approach to other theories aimed at the description of Coulomb effects in alloys.
Online library catalogue of the TU Vienna:
Created from the Publication Database of the Vienna University of Technology.