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(a) Eight configurations of cluster identifying various Cd sites that have been replaced by Mn. Cd light blue, Se Yellow and Mn in red color. Initial Mn–Mn distance (before geometry optimization) are given as; ; ; ; ; ; ; ; and and (b) Variation in magnetic exchange energy (, in millielectron volt) with and without additional carrier with respect to Mn–Mn separation.
Total and partial densities of states for cluster with (a) no additional carrier, (b) additional 0.5 hole/Mn doping and (c) additional 1 hole/Mn doping.
Spin density isosurface plots when 1 hole/Mn is doped in cluster for (a) configuration CI (Mn–Mn distance 3.32 Å) and (b) configuration CV (Mn–Mn distance 6.68 Å). Red and blue color of isosurface represents up and down spin, respectively.
The relative energy (in electron volt) calculated with respect to the ground state configuration CI with geometry optimization, the energy difference between AFM and FM states ( in millielectron volt) and the optimized Mn–Mn distances ( in Angstroms). The configurations are shown in Fig. 1(a).
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