First-Principle Calculations to Investigate Structural, Electronic, and Magnetic Properties of Noble Metal-Doped \(CdS/Se\)

This research aims to employ a first-principles approach based on density functional theory (DFT) to predict the structural, electronic, and magnetic attributes of \(CdMX\) compounds, where \(M\) represents \(Ru\), \(Rh\), or \(Pd\), and \(X\) represents either \(S\) or \(Se\). We utilized the modified Beck-Johnson potential, combined with the generalized gradient approximation (\(mBJGGA\)), to scrutinize the electronic and magnetic features of these compounds. The results reveal robust magnetic ground states for \(M\)-doped \(CdX\). The analysis of spin-polarized band structures and densities of states indicates that \(CdRuX\) and \(CdPdX\) compounds exhibit half-metallic ferromagnetism, characterized by complete spin polarization of 100% at the Fermi level. Conversely, \(CdRhX\) compounds exhibit the properties of ferromagnetic semiconductors. For \(Ru\), \(Rh\), and \(Pd\)-doped \(CdX\), an integer-integrated total magnetic moment is observed, corresponding to 4, 3, and 2 \({\mu }_{B}\), respectively, with the primary contribution stemming from the doping atom and its four nearest neighboring \(X\) atoms. This ferromagnetic behavior is attributed to the strong \(p\)-\(d\) hybridization occurring between the states of the host \(X\) ions and the \(M\) impurity ion. Consequently, the outcomes of our study render these alloys as suitable materials for possible spintronic devices.