Trends in the hyperfine interactions of magnetic adatoms on thin insulating layers  

作　　者：Sufyan Shehada Manuel dos Santos Dias Filipe Souza Mendes Guimarães Muayad Abusaa Samir Lounis 

机构地区：[1]Peter Grünberg Institut and Institute for Advanced Simulation,Forschungszentrum Jülich&JARA,Jülich,Germany [2]Department of Physics,RWTH Aachen University,Aachen,Germany [3]Jülich Supercomputing Center,Forschungszentrum Jülich&JARA,Jülich,Germany [4]Department of Physics,Arab American University,Jenin,Palestine [5]Faculty of Physics,University of Duisburg-Essen&CENIDE,Duisburg,Germany

出　　处：《npj Computational Materials》2021年第1期787-796,共10页计算材料学（英文）

基　　金：This work was supported by the Federal Ministry of Education and Research of Germany in the framework of the Palestinian-German Science Bridge(BMBF grant number 01DH16027);the European Research Council(ERC)under the European Union’s Horizon 2020 research and innovation program(ERC-consolidator grant 681405—DYNASORE);We acknowledge the computing time granted by the JARAHPC Vergabegremium and VSR commission on the supercomputer JURECA at Forschungszentrum Jülich76 and RWTH Aachen University under project jara0189.

摘　　要：Nuclear spins are among the potential candidates prospected for quantum information technology.A recent breakthrough enabled to atomically resolve their interaction with the electron spin,the so-called hyperfine interaction,within individual atoms utilizing scanning tunneling microscopy(STM).Intriguingly,this was only realized for a few species put on a two-layers thick MgO.Here,we systematically quantify from first-principles the hyperfine interactions of the whole series of 3d transition adatoms deposited on various thicknesses of MgO,NaF,NaCl,h–BN,and Cu2N films.We identify the adatom-substrate complexes with the largest hyperfine interactions and unveil the main trends and exceptions.We reveal the core mechanisms at play,such as the interplay of the local bonding geometry and the chemical nature of the thin films,which trigger transitions between high-and low-spin states accompanied with subtle internal rearrangements of the magnetic electrons.By providing a general map of hyperfine interactions,our work has immediate implications in future STM investigations aiming at detecting and realizing quantum concepts hinging on nuclear spins.

关 键 词：QUANTUM utilizing BREAKTHROUGH 

分 类 号：TM21[一般工业技术—材料科学与工程]