Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation

Research output: Contribution to journalResearch articleContributedpeer-review


  • Tom Barnowsky - , TUD Dresden University of Technology, Helmholtz-Zentrum Dresden-Rossendorf (Author)
  • Stefano Curtarolo - , Duke University (Author)
  • Arkady V. Krasheninnikov - , Helmholtz-Zentrum Dresden-Rossendorf (Author)
  • Thomas Heine - , Chair of Theoretical Chemistry, Helmholtz-Zentrum Dresden-Rossendorf (Author)
  • Rico Friedrich - , Chair of Theoretical Chemistry, Helmholtz-Zentrum Dresden-Rossendorf, Duke University (Author)


Controlling the magnetic state of two-dimensional (2D) materials is crucial for spintronics. By employing data-mining and autonomous density functional theory calculations, we demonstrate the switching of magnetic properties of 2D non-van der Waals materials upon hydrogen passivation. The magnetic configurations are tuned to states with flipped and enhanced moments. For 2D CdTiO3─a diamagnetic compound in the pristine case─we observe an onset of ferromagnetism upon hydrogenation. Further investigation of the magnetization density of the pristine and passivated systems provides a detailed analysis of modified local spin symmetries and the emergence of ferromagnetism. Our results indicate that selective surface passivation is a powerful tool for tailoring magnetic properties of nanomaterials, such as non-vdW 2D compounds.


Original languageEnglish
Pages (from-to)3874-3881
Number of pages8
JournalNano letters
Issue number13
Publication statusPublished - 6 Mar 2024

External IDs

PubMed 38446590



  • 2D materials, computational materials science, data-driven research, high-throughput computing, magnetism, non-van der Waals compounds, passivation

Library keywords