Structural and bonding character of potassium-doped p-terphenyl superconductors

Abstract

Recently, there is a series of reports by Wang et al. on the superconductivity in K-doped p-terphenyl (KxC18H14) with the transition temperatures range from 7 to 123 Kelvin. Identifying the structural and bonding 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. 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 strong ionic bonding interaction is found in between K atoms and organic molecules. 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.

8 pages, 7 figures

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Cited by in corpus (9)

• Spectroscopic Evidence of Low Energy Gaps Persisting Towards 120 Kelvin in Surface-Doped p-Terphenyl Crystals
• Facile synthesis of potassium intercalated p-terphenyl and signatures of a possible high Tc phase
• Anisotropic thermal expansion of p-Terphenyl: a self-assembled supramolecular array of poly-p-phenyl nanoribbons
• Potassium-Doped Para-Terphenyl: Structure, Electrical Transport Properties and Possible Signatures of a Superconducting Transition
• Stable structural phase of potassium-doped p-terphenyl and its semiconducting state
• Strongly correlated ladders in K-doped $p$-terphenyl crystals
• Infrared ellipsometry study of the charge dynamics in K3p-terphenyl
• Chemical Bonding Governs Complex Magnetism in MnPt5P
• Superconductivity from Meissner Effect and Zero Resistivity in a Phenyl Molecule