Research Initiation Award: Computational Studies of 2D Magnetism of Chromium Triiodide

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Research Initiation Awards provide support for junior and mid-career faculty at Historically Black Colleges and Universities who are building new research programs or redirecting and rebuilding existing research programs. It is expected that the award helps to further the faculty member's research capability and effectiveness, improve research and teaching at the home institution, and involves undergraduate students in research experiences. The award to Winston-Salem State University has potential to broaden impacts in several areas. The proposed work will use computer simulations to understand magnetism in compounds of interest. Under-represented students will receive training in computational chemistry which will have applications in the fields of physics, chemistry, math and computer science. The PI will use their research in the classroom which will impact 30 majors each year. The results of the work could be used in innovative device design which will benefit society.The discovery of intrinsic ferromagnetism in 2D CrI3 is noteworthy because of its potential applications in ultra-compact sensors and memory modules. But current understanding about 2D magnetism is limited: while there is consensus among researchers that the magnetic interactions in the material are anisotropic, there are many different opinions, some in conflict with others, about the origin of its magnetic anisotropy. This project seeks to shed light on the enigmatic magnetic interactions in 2D CrI3 by hypothesizing both the exchange coupling and single-ion anisotropies. The Hamiltonian coefficients will be extracted by density functional theory calculations, and then be used to perform Monte Carlo simulations for deciding the ferromagnetic phase transition temperature Tc. Spin dynamics simulations will be carried out to investigate whether the hypothesized anisotropies induce a gap on the spin wave spectrum necessary for maintaining the long-range magnetic order in 2D CrI3. Better understanding about 2D magnetism means more features can be utilized in innovative device design to benefit society.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.