Fundamental Properties of Transition-Metals-Adsorbed Germanene: A DFT Study

The transition metal (TM)-absorbed germanene systems enriched by strong chemical bonding are investigated using first-principles calculations. Dedicated calculations include the geometry, preferable adsorption sites, atom-dominated band structure, spin–density distributions, spatial charge distribution, and projected density of states (DOS). multi-orbital bonds between TMs Ge atoms can create seriously buckled structures a non-uniform environment, which responsible for unusual electronic properties. Of three chosen systems, Fe–Ge Co–Ge ones possess magnetic properties, while Ni–Ge system exhibits non-magnetic behavior. orbital-hybridization-induced characteristics revealed in van Hove singularities DOS.