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

No abstract available

Publications

• Selective arc­discharge synthesis of Dy2S­clusterfullerenes and their isomer­dependent single molecule magnetism, Chem. Sci. 8, 6451 (2017)
  Chen, Chia-Hsiang; Krylov, Denis S.; Avdoshenko, Stanislav M.; Liu, Fupin; Spree, Lukas; Yadav, Ravi; Alvertis, Antonis; Hozoi, Liviu; Nenkov, Konstantin; Kostanyan, Aram; Greber, Thomas; Wolter, Anja U. B. & Popov, Alexey A.
  
• Spin­reversal energy barriers of 305 K for Fe2+ d6 ions with linear ligand coordination, Nanoscale 9, 10596 (2017)
  Xu, Lei; Zangeneh, Ziba; Yadav, Ravi; Avdoshenko, Stanislav; van den Brink, Jeroen; Jesche, Anton & Hozoi, Liviu
  
• NaYbS2: A planar spin­1/2 triangular­lattice magnet and putative spin liquid, Phys. Rev. B 98, 220409(R) (2018)
  Baenitz, M.; Schlender, Ph.; Sichelschmidt, J.; Onykiienko, Y. A.; Zangeneh, Z.; Ranjith, K. M.; Sarkar, R.; Hozoi, L.; Walker, H. C.; Orain, J.-C.; Yasuoka, H.; van den Brink, J.; Klauss, H. H.; Inosov, D. S. & Doert, Th.
  
• Ferromagnetic ordering of linearly coordinated Co ions in LiSr2[CoN2], Phys. Rev. B 99, 094422 (2019)
  Ballé, T. J.; Zangeneh, Z.; Hozoi, L.; Jesche, A. & Höhn, P.
  
• Single­site magnetic anisotropy governed by inter­layer cation charge imbalance in triangular­lattice AYbX2, Phys. Rev. B 100, 174436 (2019)
  Zangeneh, Ziba; Avdoshenko, Stanislav; van den Brink, Jeroen & Hozoi, Liviu
  
• Energy scales in 4f1 delafossite magnets: crystal­field splittings larger than the strength of spin­orbit coupling in KCeO2, Phys. Rev. Materials 4, 124001 (2020)
  Eldeeb, M. S.; Petersen, T.; Hozoi, L.; Yushankhai, V. & Rößler, U. K.
  
• Long­range magnetic order in the Š=1/2 triangular­lattice antiferromagnet KCeS2, SciPost Phys. 9, 041 (2020)
  Bastien, Gaël; Rubrecht, Bastian; Häußler, Ellen; Schlender, Philipp; Zangeneh, Ziba; Avdoshenko, Stanislav; Sarkar, Rajib; Alfonsov, Alexey; Luther, Sven; Onykiienko, Yevhen A.; Walker, Helen C.; Kühne, Hannes; Grinenko, Vadim; Guguchia, Zurab; Kataev, Vladislav; Klauss, Hans-Henning; Hozoi, Liviu; van den Brink, Jeroen; Inosov, Dmytro S.; ... & Doert, Thomas
  
• Terahertz Magneto­Optical Excitations of the sd­Hybrid States of Lithium Nitridocobaltate Li2(Li1­xCox)N, Inorg. Chem. 60 4497 (2021)
  Albert, Carsten; Ballé, Tanita J.; Breitner, Franziska A.; Krupskaya, Yulia; Alfonsov, Alexey; Zangeneh, Ziba; Avdoshenko, Stanislav; Eldeeb, Mohamed S.; Hozoi, Liviu; Vilangottunjalil, Aswathi; Haubold, Erik; Charnukha, Aliaksei; Büchner, Bernd; Jesche, Anton & Kataev, Vladislav