This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).
This award supports theoretical and computational research and education involving the magnetic properties of materials. Magnetism at the molecular scale is of fundamental importance in the development of future technologies. The goal of the proposed research will be to develop first-principles computational methods to predict magnetic properties of large molecules, with a focus on magnetic exchange couplings and magnetic anisotropy energy. This work should not only enhance our understanding of magnetic phenomena, but also transform the way that magnetic parameters are extracted from first-principles models such as density functional theory approaches.
The proposed method allows, in analogy to response properties, to express magnetic parameters as a second derivative of the total electronic energy of a reference state with respect to a parameter that probes local or global rotations of the magnetization density. In combination with analytic perturbation theory, magnetic parameters can be evaluated in straightforward fashion, which will provide a unique tool that can be employed to explore the magnetic properties of new materials in a fast and reliable way. The methodology will first be developed for finite systems and local atomic Gaussian-type orbitals with single-molecule magnets and atomic clusters in mind. The research activities proposed will greatly enhance the capabilities of the scientific community to predict magnetic properties from first-principles.
This research will benefit the Advanced Materials Research initiative at Central Michigan University, and provide concrete examples of forefront research that can be integrated with the educational programs at the undergraduate and graduate levels. The PI will actively work to involve women and minorities in science and encourage them to pursue a scientific career. Students working on this project will gain valuable skills in computational science.
NONTECHNICAL SUMMARY This award supports theoretical and computational research and education involving the magnetic properties of materials. Magnetism at the molecular scale is of fundamental importance in the development of future technologies. Examples can be found in devices that exploit the spin degree of freedom of the electron in molecular spintronics, or in the magnetic properties of single-molecule magnets that can be tuned through chemical synthesis. Designing new materials with desired magnetic properties will require that we have a firm understanding of the basic physical and chemical mechanisms that lead to microscopic magnetism. As one approach to improving our understanding of these mechanisms, computer simulations can play a key role in predicting new phenomena and maximizing the information obtained from experiment. There is an increasing need of developing methodology with predictive capabilities that can provide a quantitative description of magnetic properties, and the research supported under this grant will provide methods to meet these needs.
This research will also benefit the Advanced Materials Research initiative at Central Michigan University, and provide concrete examples of forefront research that can be integrated with the educational programs at the undergraduate and graduate levels. The PI will actively work to involve women and minorities in science and encourage them to pursue a scientific career. Students working on this project will gain valuable skills in computational science.
