Density-functional calculation of effective Coulomb interactions in nonmetallic systems: application to Mn in CdTe, CdS, and ZnO.

Gunnarsson O., Postnikov A.V., Andersen O.K.

The effective Coulomb interaction U between the 3d electrons of Mn impurities in CdTe, CdS, and ZnO is calculated. The influence of the host on the renormalization of U is studied. It is shown that the screening due to charge transfer to the Mn atom is very efficient for Mn in CdTe, less efficient for Mn in CdS, and rather inefficient for ZnO. This is related to the increasing ionic character, which makes charge transfer to Mn increasingly difficult. The total effect of all charge-transfer processes, including charge transfer to the ligand atoms, is nevertheless substantial even for Mn in ZnO.

Physical Review B, 40 10407-11, 1989.

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