Na in diamond:high spin defects revealed by the ADAQ high-throughput computational database  

作　　者：Joel Davidsson William Stenlund Abhijith S.Parackal Rickard Armiento Igor A.Abrikosov 

机构地区：[1]Department of Physics,Chemistry and Biology,Linköping University,Linköping,Sweden

出　　处：《npj Computational Materials》2024年第1期2134-2142,共9页计算材料学(英文)

基　　金：We acknowledge support from the Knut and Alice Wallenberg Foundation(Grant no.2018.0071);Support from the Swedish Government Strategic Research Area Swedish e-science Research Centre(SeRC)and the Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linköping University(Faculty Grant SFO-Mat-LiU No.200900971)are gratefully acknowledged;supported by the Knut and Alice Wallenberg Foundation through the Wallenberg Centre for Quantum Technology(WACQT);J.D.and R.A.acknowledge support from the Swedish Research Council(VR)Grant no.2022-00276 and 2020-05402,respectively;The computations were enabled by resources provided by the National Academic Infrastructure for Supercomputing in Sweden(NAISS)and the Swedish National Infrastructure for Computing(SNIC)at NSC,partially funded by the Swedish Research Council through grant agreement nos.2022-06725 and no.2018-05973.

摘　　要：Color centers in diamond are at the forefront of the second quantum revolution.A handful of defects are in use,and finding ones with all the desired properties for quantum applications is arduous.By using high-throughput calculations,we screen 21,607 defects in diamond and collect the results in the ADAQ database.Upon exploring this database,we find not only the known defects but also several unexplored defects.Specifically,defects containing sodiumstand out as particularly relevant because of their high spins and predicted improved optical properties compared to the NV center.Hence,we studied these in detail,employing high-accuracy theoretical calculations.The single sodium substitutional(NaC)has various charge states with spin ranging from 0.5 to 1.5,ZPL in the nearinfrared,and a high Debye-Waller factor,making it ideal for biological quantum applications.The sodium vacancy(NaV)has a ZPL in the visible region and a potential rare spin-2 ground state.Our results show sodium implantation yields many interesting spin defects that are valuable additions to the arsenal of point defects in diamond studied for quantum applications.

关 键 词：quantum IMPLANTATION DESIRED 

分 类 号：O41[理学—理论物理]