A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3.

@article{Staros2022ACF,
  title={A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3.},
  author={Daniel J. Staros and Guoxiang Hu and Juha Tiihonen and Ravindra Nanguneri and Jaron T. Krogel and M Chandler Bennett and Olle G. Heinonen and Panchapakesan Ganesh and Brenda M. Rubenstein},
  journal={The Journal of chemical physics},
  year={2022},
  volume={156 1},
  pages={
          014707
        }
}
The first magnetic 2D material discovered, monolayer (ML) CrI3, is particularly fascinating due to its ground state ferromagnetism. However, because ML materials are difficult to probe experimentally, much remains unresolved about ML CrI3's structural, electronic, and magnetic properties. Here, we leverage Density Functional Theory (DFT) and high-accuracy Diffusion Monte Carlo (DMC) simulations to predict lattice parameters, magnetic moments, and spin-phonon and spin-lattice coupling of ML CrI3… 

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