Abstract
Recently, we have extended the single parameter predictive model based on the d-band center, dc,TM, of the adsorbent transition metal (TM) atom and proposed a multidescriptor predictive model for the adsorption and binding properties of catalytic surfaces. In addition to that, we have also demonstrated that dc,TM–dop of TM-dopants in diluted magnetic semiconductors (DMSs) and transition metal oxides (TMOs) correlates quite well with the magnetic and other electronic properties of both DMSs and doped TMOs. In the present work we revisit the issue of dc,TM–dop as a suitable descriptor for magnetic systems. In particular, we analyze ab initio results obtained for nine host materials (DMSs and TMOs) (i.e., ZnO, GaN, GaP, TiO2, SnO2, Sn3N4, MoS2, ZnS, and CdS) codoped with TM atoms of the whole 3d-series. Our results indicate coupled and implicit correlations among the various features of the codoped systems, namely, the magnetic moment of the dopant in a particular host, the dopant’s d-band center, as well as...
Published Version
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