用磁性（Ni）和非磁性（Mg）掺杂剂进行自旋操纵掺杂构成了从具有双重基态的线性链海森堡反铁磁Cu基$d^{9}$自旋1/2三聚体化合物Ca $_{3}$ Cu $_{3}$（PO $_{4}$）$_{4}$获得单重态基态系统的实验尝试。本研究是基于第一性原理的调查，这种掺杂的自旋交换机制和电子结构的母体化合物的影响。在获得具有单重态基态的自旋带隙系统方面，用零自旋掺杂剂（如Mg）的位置选择性掺杂被证明比整体自旋掺杂剂Ni更有效，如在实验研究中也观察到的。掺杂诱导的二聚态的基态能量最低。计算出的自旋交换值沿各种可能的路径很好地与早期的实验结果相似。
英文摘要：
Spin-manipulated doping with magnetic (Ni) and non-magnetic (Mg) dopants constitutes the experimental attempts to obtain a singlet ground state system from the linear chain Heisenberg antiferromagnetic Cu-based $d^{9}$ spin-1/2 trimer compound Ca$_{3}$Cu$_{3}$(PO$_{4}$)$_{4}$ with doublet ground state. The present study is a first-principles based investigation of the effects of such doping on the spin-exchange mechanism and electronic structure of the parent compound. Site-selective doping with zero-spin dopants like Mg is proved to be more efficient than an integral spin dopant Ni in obtaining a spin-gap system with singlet ground state, as also observed in the experimental studies. Doping induced dimerized state is found to be the lowest in ground-state energy. Calculated spin exchange values along various possible paths resemble nicely with earlier experimental results.
Large enhancement of infrared absorption due to trimer comprised of doping-N and S-S divacancies in the imperfect monolayer MoS2: A first-principles study
Ultra-long-range spin coupling in graphene revealed by atomically resolved spin excitations
Universidad Autónoma de Madrid（马德里自治大学）；International Iberian Nanotechnology Laboratory (INL)（国际伊比利亚纳米技术实验室）；Universidade do Minho（米尼奥大学）；Universidade de Santiago de Compostela（圣地亚哥-德孔波斯特拉大学）；University of Hamburg（汉堡大学）；Université Grenoble Alpes（格勒诺布尔阿尔卑斯大学）；CNRS, Institut Néel（法国国家科学研究中心，内耳研究所）
Electrically Accessible Metamagnetic Transition via a Doping-Induced Low-Energy Magnetic State in Antiferromagnetic Insulator RFeO3
Materials Genome Institute, Institute of Quantum Science and Technology, International Center for Quantum and Molecular Structures, Shanghai University（上海大学材料基因组研究所、量子科学技术研究院、国际量子与分子结构中心）；School of Material Science and Engineering, Shanghai University（上海大学材料科学与工程学院）；Institute of Physics, Shanghai University（上海大学物理系）
Shanghai Jiao Tong University（上海交通大学）；Institute of High Energy Physics, Chinese Academy of Sciences（中国科学院高能物理研究所）；Spallation Neutron Source Science Center（散裂中子源科学中心）；Guangdong Provincial Key Laboratory of Extreme Conditions（广东省极端条件重点实验室）；Great Bay University（大湾区大学）；Shanghai University（上海大学）；National Synchrotron Radiation Research Center（国家同步辐射研究中心）；China Jiliang University（中国计量大学）；Jilin University（吉林大学）；Shanghai Institute of Ceramics, Chinese Academy of Sciences（中国科学院上海陶瓷研究所）
Noncollinear spin structure in Dy-doped classical ferrimagnet
Max Planck Institute of Microstructure Physics（马克斯·普朗克微结构物理研究所）；Institute for Semiconductor and Solid State Physics, Johannes Kepler University Linz（林茨约翰内斯·开普勒大学半导体与固体物理研究所）；ALBA Synchrotron Light Source（阿尔巴同步辐射光源）；Institut Neel, CNRS et Universite Joseph Fourier（奈尔研究所，法国国家科学研究中心与约瑟夫·傅立叶大学）；Institute for Theoretical Physics, Johannes Kepler University（约翰内斯·开普勒大学理论物理研究所）；Department of Engineering and Computer Sciences, Hamburg University of Applied Sciences（汉堡应用科技大学工程与计算机科学系）
