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

研究启动奖为历史悠久的黑人学院和大学的初级和职业生涯中期教师提供支持，这些教师正在建立新的研究计划或重新定向和重建现有的研究计划。预计该奖项有助于进一步提高教师的研究能力和有效性，改善所在机构的研究和教学，并让本科生参与研究经验。授予温斯顿-塞勒姆州立大学的奖项有可能扩大几个领域的影响。这项拟议的工作将使用计算机模拟来了解感兴趣的化合物中的磁性。代表不足的学生将接受计算化学方面的培训，这些培训将在物理、化学、数学和计算机科学领域得到应用。PI将在课堂上使用他们的研究，每年将影响30个专业。这项工作的结果可以用于创新的器件设计，这将造福于社会。2DCrI3中本征铁磁性的发现值得注意，因为它在超紧凑传感器和存储模块中具有潜在的应用。但目前对2D磁性的理解是有限的：尽管研究人员一致认为材料中的磁相互作用是各向异性的，但对于其磁各向异性的起源，有许多不同的观点，有些观点相互矛盾。这个项目试图通过假设交换耦合和单离子各向异性来阐明2DCrI3中神秘的磁相互作用。哈密顿系数将通过密度泛函理论计算得到，然后用来进行蒙特卡罗模拟，以确定铁磁相变温度T_c。将进行自旋动力学模拟，以研究假设的各向异性是否在2DCrI3中引起维持长程磁秩序所必需的自旋波谱上的间隙。更好地了解2D磁性意味着可以在创新设备设计中利用更多功能造福社会。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

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.