Magnetic and Electronic Properties of Samarium-Doped Phenanthrene from First-Principles Study

Based on the van der Waals density functional theory (DFT), we have studied the crystal structure and magnetic and electronic properties of samarium-doped phenanthrene, a newly discovered aromatic superconductor. For Sm 1 phenanthrene, we found that the magnetism in the ground state is antiferromagnetic, in good agreement with the experimental measurement. When Hubbard U of 6 eV is considered, the Sm 1 -A structure becomes an atomic force microscopy (AFM) semiconductor with a gap of 0.12 eV. Including the spin–orbit coupling, the orbital moment of the Sm atom is 2.28 μ B with the opposite direction to the spin moment of 5.99 μ B . The total moment of 3.7 μ B around Sm atoms in Sm-doped phenanthrene is quite distinct to the divalent and trivalent Sm ions in monochalcogenides and samarium hexaboride. The hybridization of Sm 5d and C 2d states results in a relatively strong interaction of metal and molecule in Sm-doped phenanthrene compared with the interaction in K-doped picene and phenanthrene. Our results provide the fundemental magnetism and electronic properties of the Sm-doped phenanthrene superconductor.