Single-molecule magnetism by quantum chemistry methods: Fe ions within the Li3N lattice and fullerene-encapsulated 4f-electron compounds

• Applicant: Dr. Liviu Hozoi
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Chemistry: Molecules, Materials, Surfaces ; Theoretical Condensed Matter Physics
• Term: from 2017 to 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 353471114

• Final Report Year: 2021

Final Report Abstract

No abstract available

Publications

• Selective arc­discharge synthesis of Dy2S­clusterfullerenes and their isomer­dependent single molecule magnetism, Chem. Sci. 8, 6451 (2017)
  C H Chen, D S Krylov, S Avdoshenko, F Liu, L Spree, R Yadav, A Alvertis, L Hozoi, K Nenkov A Kostanyan, T Greber, A U B Wolter, and A A Popov
  
• Spin­reversal energy barriers of 305 K for Fe2+ d6 ions with linear ligand coordination, Nanoscale 9, 10596 (2017)
  L Xu, Z Zangeneh, R Yadav, S Avdoshenko, J van den Brink, A Jesche, and L Hozoi
  
• NaYbS2: A planar spin­1/2 triangular­lattice magnet and putative spin liquid, Phys. Rev. B 98, 220409(R) (2018)
  M Baenitz, Ph Schlender, J Sichelschmidt, Y A Onykiienko, Z Zangeneh, K M Ranjith, R Sarkar, L Hozoi, H C Walker, J­C Orain, H Yasuoka, J van den Brink, H H Klauss, D S Inosov, and T Doert
  
• Ferromagnetic ordering of linearly coordinated Co ions in LiSr2[CoN2], Phys. Rev. B 99, 094422 (2019)
  T J Ballé, Z Zangeneh, L Hozoi, A Jesche, and P Höhn
  
• Single­site magnetic anisotropy governed by inter­layer cation charge imbalance in triangular­lattice AYbX2, Phys. Rev. B 100, 174436 (2019)
  Z Zangeneh, S Avdoshenko, J van den Brink, and L Hozoi
  
• Energy scales in 4f1 delafossite magnets: crystal­field splittings larger than the strength of spin­orbit coupling in KCeO2, Phys. Rev. Materials 4, 124001 (2020)
  M S Eldeeb, T Petersen, L Hozoi, V Yushankhai, and U K Rößler
  
• Long­range magnetic order in the Š=1/2 triangular­lattice antiferromagnet KCeS2, SciPost Phys. 9, 041 (2020)
  G Bastien, B Rubrecht, E Haeussler, P Schlender, Z Zangeneh, S Avdoshenko, R Sarkar, A Alfonsov, S Luther, Y A Onykiienko, H C Walker, H Kühne, V Grinenko, Z Guguchia, V Kataev, H­H Klauss, L Hozoi, J van den Brink, D S Inosov, B Büchner, A U B Wolter, and T Doert
  
• Terahertz Magneto­Optical Excitations of the sd­Hybrid States of Lithium Nitridocobaltate Li2(Li1­xCox)N, Inorg. Chem. 60 4497 (2021)
  C Albert, T J Ballé, F A Breitner, Y Krupskaya, A Alfonsov, Z Zangeneh, S Avdoshenko, M S Eldeeb, L Hozoi, A Vilangottunjalil, E Haubold, A Charnukha, B Büchner, A Jesche, and V Kataev