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Updated: Jun 14, 2025
08:04
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
8.4K
Electronic excitations and spin interactions in chromium trihalides from embedded many-body wavefunctions
Ravi Yadav1,2, Lei Xu3,4, Michele Pizzochero5
1Institute of Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.
NPJ 2D Materials and Applications
|September 2, 2024
Summary
This study quantifies electronic excitations and magnetic interactions in chromium trihalides (CrX3). Findings reveal how atomic differences dictate magnetic anisotropy, crucial for next-generation devices.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Quantum Mechanics
Background:
- Chromium trihalides (CrX3) are promising 2D magnets for advanced devices.
- Accurate electronic structure and magnetic interaction descriptions remain challenging.
- Understanding these properties is key to unlocking their technological potential.
Purpose of the Study:
- To precisely quantify electronic excitations in CrX3 (X = Cl, Br, I).
- To elucidate the spin interactions and magnetic anisotropy in these materials.
- To provide accurate reference values for fundamental interactions in chromium trihalides.
Main Methods:
- Employed embedded many-body wavefunction calculations.
- Utilized fully generalized spin Hamiltonians for analysis.
- Calculated electronic excitations, single-ion anisotropy, and exchange couplings.
Main Results:
- All three trihalides exhibit similar d-shell excitations with a 1.5-1.7 eV gap.
- Quantified single-ion anisotropy (Asia) and exchange interactions (J1, J2) for CrCl3, CrBr3, and CrI3.
- Determined that magnetic anisotropy arises from interplay between Asia and dipole-dipole interactions (Adip), classifying CrCl3 as easy-plane and CrI3 as easy-axis ferromagnets.
Conclusions:
- The distinct magnetic behaviors of CrCl3 and CrI3 are linked to halogen atomic radii and spin-orbit coupling.
- The calculated values align excellently with experimental data.
- This work offers crucial reference data for fundamental interactions in chromium trihalides.
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