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 

作者机构：Peter Grünberg Institut and Institute for Advanced SimulationForschungszentrum Jülich&JARAJülichGermany Department of PhysicsRWTH Aachen UniversityAachenGermany Jülich Supercomputing CenterForschungszentrum Jülich&JARAJülichGermany Department of PhysicsArab American UniversityJeninPalestine Faculty of PhysicsUniversity of Duisburg-Essen&CENIDEDuisburgGermany 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2021年第7卷第1期

页      面：787-796页

核心收录：

学科分类：080801[工学-电机与电器] 0808[工学-电气工程] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

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 

主　　题：quantum utilizing breakthrough 

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 ***,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 *** identify the adatom-substrate complexes with the largest hyperfine interactions and unveil the main trends and *** 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 *** 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.