XVII-ICSMV

ELECTRONIC STRUCTURE OF NICKEL-DOPED LK-99 MATERIAL: AB INITIO CALCULATIONS

Not scheduled

1h 30m

Museo Caracol (Ensenada, México)

Poster Theory and Simulation of Materials THEORY AND SIMULATION OF MATERIALS

Speaker

Mr Ernesto Alonso Guerrero García (Universidad Autónoma de Ciudad Juárez)

Description

In July 2023, researchers led by Sukbae Lee, et al., announced the creation of the first room-temperature superconductor (RTS) with a critical temperature (Tc) of 400 K. The material, named LK-99, is a lead phosphate apatite (Pb10P6O25) doped with copper ions (Cu2+). Theoretical studies have demonstrated the possibility of superconductivity in the crystal lattice of LK-99, especially with copper doping. However, transition metals like nickel and zinc, like copper, could also induce the superconducting state in LK-99. Simulation and density functional theory (DFT) calculations of nickel-doped LK-99 will allow for a better understanding of the effect of doping on the electronic structure and potential superconductivity, avoiding costly experiments and exploring different structural and electronic scenarios. This will serve as a theoretical basis for experimental research. The project aims to study the electronic properties of copper and nickel-doped LK-99 (Pb10-nXn(PO4)6O), with n = 1, 2, 3, using DFT calculations. The geometric optimization of the material and its copper-doped variant was carried out using CASTEP program. The Kohn-Sham equations were solved with the PBE-GGA functional, using a 5x5x5 k-point mesh in the first Brillouin zone for the self-consistent cycle. For the density of states calculations, the grid was expanded to 10x10x10. The band structure and state density calculations of pristine LK-99 and its copper-doped and nickel-doped versions were obtained to analyze and determine the presence of the superconducting state of the material and compare the results with those found in the literature.

This work was supported by

Universidad Autónoma de Ciudad Juárez
Consejo Nacional de Humanidades, Ciencia y Tecnología

Reference

S. L., J.-H. K., Y.-W. K., “The First Room-Temperature Ambient-Pressure Superconductor”. 2023.
S. M. G., “Origin of correlated isolated flat bands in copper-substituted lead phosphate apatite”. 2023.