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By first principles method, we have determined the geometric configuration ofK/Ba-codoped phenanthrene based on the formation energy calculations, andsystematically investigated its electronic and magnetic properties. There aretwo bands crossing Fermi energy which mainly result from the LUMO+1 orbitals oftwo phenanthrene molecules in a unit cell, and the cylinder-like Fermi surfacealong the ${\Gamma}$-Z direction reflects the two-dimension character ofmetallic conduction of K/Ba-codoped phenanthrene. Compared to K-dopedphenanthrene, K/Ba-codoping can donate more electrons to molecule to modify theelectronic structure, while the intercalation of dopants does not result in thelarge distortion of molecule. (KBa)$_1$phenanthrene is a magnetic metal withthe spin moment of 0.32 ${\mu}_B$ per each molecule, and unexpectedly, thespins gather in one edge of molecule rather than a uniform distribution on thewhole molecule. Our results demonstrate that codoping of monovalent andbivalent metals is an effective approach to modulate the electronic propertiesof metal-doped hydrocarbons.

Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method