Spin density functional theory using the Perdew–Burke–Ernzerhof generalized gradient approximation (GGA + U) is used to analyze the electronic properties and improvement in electronic conductivity of LiMnPO ₄ doped with various transition metals. The dopants modify the lattice constants and volumes. The total and partial density of states highlight that the formation of impurity states is induced inside the edge of the conduction bands, thus reducing the band gap of LiMnPO ₄ and improving the electro-conductive properties. Transition metal doping demonstrates the enhancement of lithium insertion potential with respect to LiMnPO ₄ , showing the advance in the energy storage density. Cr doping in LiMnPO ₄ demonstrates the enhancement of the cathode performance because of the volumetric expansion, narrow band gap and high Li insertion potential. Finally, these results convey a valuable agenda for the future optimization of transition-metal doped LiMnPO ₄ cathode materials for next-generation lithium batteries.

On the basis of spin density functional theory (DFT), the structural, electronic, and magnetic properties of cadmium sulfide (CdS) doped and co-doped with transition metals (TMs) is scrutinized. The TM doped and co-doped systems convince the structural, electronic, and magnetic alterations of CdS semiconductor. The total magnetization of the studied systems is mostly contributed by transition atoms and slightly by S atoms. For mono-doped CdS, the hybridization between the localized d orbitals of TM and the p orbitals of S produces the magnetism. For co-doped CdS, the magnetism is generated from the double-exchange mechanism, the p-d and d-d hybridizations. The p-d hybridization is more prominent than the d-d hybridization. (Cd, Cu)S, (Cd, Cu, Mn)S, and (Cd, Cu, Fe)S exhibit the half-metallic character worthwhile for the spintronic applications. Finally, CdS doped with suitable impurities is an interesting dilute magnetic semiconductor and can be a potential contender for spintronic applications.