Coupled and Implicit Relationships of the d‑Band Center of the Magnetic Dopants in Diluted Magnetic Semiconductors and Transition Metal Oxides

Recently, we have extended the single parameter predictive model based on the d-band center, <i>d</i>_{<i>c</i>,<i>TM</i>}, 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 <i>d</i>_{<i>c</i>,<i>TM</i>–<i>dop</i>} 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 <i>d</i>_{<i>c</i>,<i>TM</i>–<i>dop</i>} as a suitable descriptor for magnetic systems. In particular, we analyze <i>ab initio</i> 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 the p-band center of the host’s anions and the band gap of the doped system. It is also demonstrated that this set of features, complimented by an additional set of secondary descriptors (crystal field and spin–orbit coupling splittings, point group symmetry of the dopant sites, induced gap states, heterovalency, and heteroelectronegativity between host and dopant constituent atoms), could constitute a valuable set of descriptors suitable for developing statistical predictive theories for a much larger class of magnetic materials