In this work, using first-principle calculation we investigate the magnetic anisotropy (MA) of single-atom iridium (Ir) on TaS2 substrate. We find that the strength and direction of MA in the Ir adatom can be tuned by strain. The MA arises from two sources, namely spin-conservation term and spin-flip term. The spin-conservation term is generated by spin-orbit coupling (SOC) interaction on dxy/dx2-y2 orbitals and is contributed to the out-of-plane MA. The spin-flip term is caused by SOC interaction on dxz/dyz and px/py orbitals and is responsible for the in-plane MA. We further find that strain-tuned MA is mainly determined by exchange splitting and ligand field splitting. Increase of strain will enhance the exchange splitting and reduce the ligand field splitting, resulting in the enhancement of the in-plane MA from dxy/dx2-y2 orbitals and the reduction of the out-of-plane MA from dxz/dyz and px/py orbitals, and hence leading to the change of the strength and direction of the total MA. Our study provides a way for tuning the MA of single-atoms magnet on 2D transition metal dichalcogenides substrate by control of the exchange splitting and the ligand field splitting.
Virtually Bare Nanocrystal Surfaces - Significantly Enhanced Electrical Transport in CuInSe2 and CuIn(1-x)Ga(x)Se2 Thin Films upon Ligand Exchange with Thermally Degradable 1-Ethyl-5-thiotetrazole
Interplay between Isomerization and Spin Crossover in 1D Fe-Indigo Coordination Polymers on Ag substrates
Jawaharlal Nehru Center for Advanced Scientific Research（贾瓦哈拉尔·尼赫鲁高级科学研究中心）；Technical University of Munich（慕尼黑工业大学）；Peking University（北京大学）；Soochow University（苏州大学）；Indian Institute of Science Education and Research Thiruvananthapuram（印度科学教育研究所特里凡得琅分校）；National and Kapodistrian University of Athens（雅典国家卡波蒂斯坦大学）
Structural, electronic, and magnetic properties of tris(8-hydroxyquinoline)iron(III) molecules and its magnetic coupling with ferromagnetic surface: first-principles study
