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

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Beitragende

  • Tom Barnowsky - , Technische Universität Dresden, Helmholtz-Zentrum Dresden-Rossendorf (Autor:in)
  • Stefano Curtarolo - , Duke University (Autor:in)
  • Arkady V. Krasheninnikov - , Helmholtz-Zentrum Dresden-Rossendorf (Autor:in)
  • Thomas Heine - , Professur für Theoretische Chemie, Helmholtz-Zentrum Dresden-Rossendorf (Autor:in)
  • Rico Friedrich - , Professur für Theoretische Chemie, Helmholtz-Zentrum Dresden-Rossendorf, Duke University (Autor:in)

Abstract

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.

Details

OriginalspracheEnglisch
Seiten (von - bis)3874-3881
Seitenumfang8
FachzeitschriftNano letters
Jahrgang24
Ausgabenummer13
PublikationsstatusVeröffentlicht - 6 März 2024
Peer-Review-StatusJa

Externe IDs

PubMed 38446590

Schlagworte

Schlagwörter

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

Bibliotheksschlagworte