Structural and electronic properties of K-doped p-terphenyl superconductor

Recently, there is a series of reports by Wang et al. on the superconductivity in K-doped p-terphenyl with the transition temperatures range from 7 to 123 Kelvin. Identifying the structural and electronic character is the key to understand the superconducting phases and the related properties. Therefore we carried out an extensive study on the crystal structures with different doping levels and investigate the thermodynamic stability, structural, electronic, and magnetic properties by the first-principles calculations. Our calculated structures capture most features of the experimentally observed x-ray diffraction patterns for the sample with Tc~7 Kelvin. The K doping concentration is constrained to within the range of 2 and 3. The obtained formation energy indicates that the system at x ~ 2.5 is more stable. The charge transfer accounts for the metallic feature of the doped materials. For a small amount of charge transferred, the tilting force between the two successive benzenes drives the system to stabilize at the antiferromagnetic ground state, while the system exhibits non-magnetic behavior with increasing charge transfer. The multiformity of band structures near the Fermi level indicates that the driving force for superconductivity is complicated.