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Ab initio Investigations on the Electronic Properties and Stability of CuSubstituted Lead Apatite (LK-99) Family with Different Doping Concentrations (x=0, 1, 2) 


Songge Yang1 , Guangchen Liu1 , Yu Zhong1 

1 Mechanical and Materials Engineering, Worcester Polytechnic Institute, Worcester, MA 01609 (Date: August 28, 2023) 


Abstract 


The pursuit of room-temperature ambient-pressure superconductivity in novel materials has sparked interest, with recent reports suggesting such properties in Cu-substituted lead apatite, known as LK-99. However, these claims lack comprehensive experimental and theoretical support. In this study, we address this gap by conducting ab initio calculations to explore the impact of varying doping concentrations (x = 0, 1, 2) on the stability a



LK_99_sy_7 (arxiv.org)