On the dynamical stability of copper-doped lead apatite  

作　　者：Sun-Woo Kim Kang Wang Siyu Chen Lewis J.Conway G.Lucian Pascut Ion Errea Chris J.Pickard Bartomeu Monserrat 

机构地区：[1]Department of Materials Science and Metallurgy,University of Cambridge,27 Charles Babbage Road,Cambridge CB30FS,UK [2]Cavendish Laboratory,University of Cambridge,J.J.Thomson Avenue,Cambridge CB30HE,UK [3]Advanced Institute for Materials Research,Tohoku University,2-1-1 Katahira,Aoba,Sendai 980-8577,Japan [4]MANSiD Research Center and Faculty of Forestry,Stefan Cel Mare University(USV),Suceava 720229,Romania [5]Fisika Aplikatua Saila,Gipuzkoako Ingeniaritza Eskola,University of the Basque Country(UPV/EHU),Europa Plaza 1,20018 Donostia/San Sebastián,Spain [6]Centro de Física de Materiales(CSIC-UPV/EHU),Manuel de Lardizabal Pasealekua 5,20018 Donostia/San Sebastián,Spain [7]Donostia International Physics Center(DIPC),Manuel de Lardizabal Pasealekua 4,20018 Donostia/San Sebastián,Spain

出　　处：《npj Computational Materials》2024年第1期3046-3052,共7页计算材料学(英文)

基　　金：supported by a UKRI Future Leaders Fellowship[MR/V023926/1];funding from the Department of Education,Universities and Research of the Eusko Jaurlaritza,and the University of the Basque Country UPV/EHU(Grant No.IT1527-22);the Spanish Ministerio de Ciencia e Innovación(Grant No.PID2022-142861NA-I00);the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service and funded by EPSRC[EP/P020259/1];by the UK National Supercomputing Service ARCHER2,for which access was obtained via the UKCP consortium and funded by EPSRC[EP/X035891/1].

摘　　要：The recent claim of room temperature superconductivity in a copper-doped lead apatite compound,called LK-99,has sparked remarkable interest and controversy.Subsequent experiments have largely failed to reproduce the claimed superconductivity,while theoretical works have identified multiple key features including strong electronic correlation,structural instabilities,and dopability constraints.A puzzling claim of several recent theoretical studies is that both parent and copper-doped lead apatite structures are dynamically unstable at the harmonic level,questioning decades of experimental reports of the parent compound structures and the recently proposed copper-doped structures.In this work,we demonstrate that both parent and copper-doped lead apatite structures are dynamically stable at room temperature.Anharmonic phonon–phonon interactions play a key role in stabilizing some copper-doped phases,while most phases are largely stable even at the harmonic level.We also show that dynamical stability depends on both volume and correlation strength,suggesting controllable ways of exploring the copper-doped lead apatite structural phase diagram.Our results fully reconcile the theoretical description of the structures of both parent and copper-doped lead apatite with the experiment.

关 键 词：COPPER STABILITY HARMONIC 

分 类 号：TB3[一般工业技术—材料科学与工程]