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

## TL;DR

This study uses first-principles calculations to analyze the structural, electronic, and magnetic properties of potassium-doped p-terphenyl superconductors, revealing stable doping levels, ionic bonding, charge transfer effects, and complex band structures related to superconductivity.

## Contribution

It provides detailed theoretical insights into the structural and electronic characteristics of K-doped p-terphenyl, clarifying the stability and bonding mechanisms underlying its superconductivity.

## Key findings

- K doping concentration between 2 and 3 is most stable
- Strong ionic bonding exists between K atoms and organic molecules
- Charge transfer influences magnetic and metallic properties

## 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.