More Molecular Dynamic Computation Investigation of LK99 as a Room Temperature Superconductor

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The most recent discovery, the Cu-doped lead apatite “LK-99”, is a proposed room-temperature superconductor operating under ambient pressure. However, this discovery has brought a slew of conflicting results from different scientific groups. While some observed the absence of electrical resistance, others could not confirm any signs of superconductivity in LK-99.

The Journal of Physical Chemistry published a peer reviewed computational work by Jun Li, Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, Wuhan University of Technology, Wuhan, China and Qi An at Iowa State.

The researchers investigate the structural and electronic properties of LK-99 and its antecedent compounds through quantum mechanics (QM) and QM-based molecular dynamics (QM-MD) simulations. The study elucidates the insulating nature of base compounds, Pb10(PO4)6O and Pb10(PO4)6(OH)2, spotlighting their large band gaps. Notably, Cu doping in LK-99 disrupts its symmetry, yielding a distorted ground-state crystal structure with a triclinic P1 symmetry and CuO4 square coordination. Such alterations predispose LK-99 to exhibit semiconducting behaviors, characterized by a flat band above the Fermi energy, arising from Cu-3d and O-2p orbitals. In addition, the S doping sustains the triclinic P1 symmetry but leads to a significantly reduced band gap, with a band emerging primarily from Cu-3d and S-3p orbitals. These findings are important in understanding LK-99’s structural and electronic properties and provide a strategic compass for the development of high-TC superconductors.