Quantum Simulation Analysis Claims that If We Made High-symmetry Phase LK99 It Would Be Ambient Pressure Room Temperature Superconductors

Computational physicists have a new paper that says if we made better LK99 samples with mostly high-symmetry phase then it would make the claimed room-temperature superconductors at ambient pressure.

All the experimental attempts to replicate LK99 room temperature superconductors have not worked. However, the attempts at replication have been for bulk samples of copper doped lead apitate. The original korean researchers only claimed low superconducting levels of resistance for thin film materials. The original korean researchers have said that they made about half of some thin film samples with superconductivity at regular air pressure and room temperature.

* The koreans have given more description of the vapor deposition process that makes the micron(s) thick thin film which is the only material claimed to be superconducting
* They claim they get 48.9% of the lead apatite thin film as superconductive. There is also lead compounds (40%) and Copper compounds (10%).
* The new description includes some silicon in the process
* lead apatite itself is an insulator and the korean team says they need doping and defects to make it into a superconductor

We are still waiting for the original korean team that developed LK99 to finish a new research paper that is going through peer review. The koreans will not rush out the new paper given the doubts of their original rushed paper.

Meanwhile, for those that claim that LK99 was a scientific bust, there are now many computational papers using quantum mechanics (QM) and QM-based molecular dynamics (QM-MD) simulations and theoretical analysis that says that LK99 or something inspired by what is going on with LK99 can lead to superconductivity at regular air pressure and room temperature. The fact that study after study using quantum mechanics (QM) and QM-based molecular dynamics (QM-MD) simulations says something like LK99 can be the long awaited breakthrough, then the experimentalists should still try to make the adjustments to try to make it work. I can understand that the experimentalists should wait for better explanations from the original team. But all of the computational work is saying LK99 is a gold mine of ways to make it work. This would be an interesting coincidence that something one set of chemical experimentalists stumbled upon has some difficult to make room temperature superconductors and the quantum simulations keep saying will work.

2021 thin film pic.twitter.com/umxAEjEVOC

— Ate-a-Pi (@8teAPi) August 12, 2023

The new computational analysis study reveals that LK-99 inherently behaves like a semiconductor, a characteristic stemming from the symmetry breaking brought about by the triclinic P1 symmetry. Yet, when LK99 is in a high-symmetry state, it often displays properties linked to superconductivity and correlated electron states. One could posit that experimentally synthesized LK-99 samples might exhibit inhomogeneity, with superconducting high-symmetry regions interspersed within nonsuperconducting low-symmetry zones. Consequently, the synthesis of LK-99 samples predominantly in the high-symmetry phase could pave the way to realizing room-temperature superconductors at ambient pressure.

More computational researchers investigated the structural and electronic properties of LK-99 and its antecedent compounds through quantum mechanics (QM) and QM-based molecular dynamics (QM-MD) simulations. They got more understanding of thje insulating nature of base compounds and their large band gaps. Copper 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 Sulfur 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.