Magnetic Parameters from First-principles

TECHNICAL SUMMARY

This award support research aimed at the development and assessment of computational methods for the evaluation of magnetic parameters in confined and extended structures. The expected outcome is an improved understanding of magnetic phenomena in materials, which will be achieved by implementing and utilizing a fundamentally different way to extract magnetic parameters from first-principles computations based on density functional theory.

The proposed methodology allows one to express magnetic parameters in terms of derivatives of the total electronic energy of a reference state with respect to a parameter that probes local or global rotations of the magnetization density, analogous to molecular response properties. In combination with analytic perturbation theory, magnetic parameters will be straightforwardly evaluated, providing a unique tool that will be used to explore the magnetic properties of new materials in an efficient and reliable way. This methodology will initially be developed for finite systems and local atomic Gaussian-type orbitals, and later extended to crystal systems and used to characterize the magnetic parameters of transition-metal complexes and Heusler alloys.

This award also supports an educational and outreach program which will involve (i) the training of one Ph.D. student in the new Science of Advanced Materials program at Central Michigan University and (ii) PI's participation in a series of physics demonstrations for K-12 students. The PI will continue his activities on the integration of research with education at the undergraduate and graduate levels while promoting the involvement of women and minorities in science.

NON-TECHNICAL SUMMARY

Understanding magnetism at the molecular level is of both fundamental and technological importance. Many examples can be found that make use of molecular magnetism for practical applications, such as spintronics devices, magnetic memory alloys, and single-molecule magnets. This award support research aimed at the development and assessment of computational methods for the evaluation of magnetic parameters in small-scale as well as extended bulk structures. The expected outcome is an improved understanding of magnetic phenomena in materials, which will be achieved by implementing and utilizing a fundamentally different way to extract magnetic parameters from parameter-free, unbiased, and reliable computations. Such elucidation of the fundamental physical and chemical mechanisms that lead to microscopic magnetism is essential for the design and optimization of new materials and devices.

This award also supports an educational and outreach program which will involve (i) the training of one Ph.D. student in the new Science of Advanced Materials program at Central Michigan University and (ii) PI's participation in a series of physics demonstrations for K-12 students. The PI will continue his activities on the integration of research with education at the undergraduate and graduate levels while promoting the involvement of women and minorities in science.