First-Principles Studies of Magnetic Interactions and Excitations

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TECHNICAL SUMMARYThis award supports computational and theoretical research and education aimed at developing a better understanding of the magnetic interactions and excitations in magnetic materials, as well as their response to external probes and effects on transport properties of nanostructures. This research is based on firsts-principles electronic structure theory. The PI will study the following properties and phenomena: magnetic phase diagrams of alloys with competing magnetic interactions; the temperature-dependent longitudinal piezomagnetic effect; dynamic magnetic susceptibility and spin-fluctuation effects in metals and alloys; the temperature-dependent magnetocrystalline anisotropy in alloys for applications in permanent magnets; and spin-flip scattering due to spin-orbit coupling at metallic interfaces.The project is aimed to advance the fundamental theory of magnetism through facilitating the design of new rare-earth-free materials for permanent magnets, antiferromagnets for exchange bias applications and more efficient magnetoelectronic devices, and through the development of new computational tools for the studies of magnetic interactions and excitations in magnetic materials. Research will involve graduate students, who will be educated in modern electronic structure, magnetism and transport theory and gain experience in the use and development of sophisticated electronic-structure codes.NON-TECHNICAL SUMMARYThis award supports computational and theoretical research and education aimed at developing a better understanding of the physical mechanisms by which the microscopic magnetic moments interact in magnetic materials, which determine the observable properties and affect the response of these materials to external probes. These are materials in which the electron spin, which is an intrinsically quantum-mechanical property related to the intrinsic magnetism of the electron, plays an important role.The PI will address a range of problems relevant for predicting the fundamental properties of magnetic materials. A better understanding of these properties contributes to the design of more efficient and inexpensive permanent magnets, as well as to electronic device technology for information systems and emerging future electronic device technologies that exploit not only the electron charge as existing devices do now, but also the electron spin. This research will expand our ability to predict the properties of materials starting only from the identities of the constituent atoms. This contributes to the broader vision of being able to design materials with desired properties through computer simulations based on fundamental principles of quantum mechanics.The research involves developing new computational tools for the studies of temperature dependent magnetic properties, which will be shared with the broader computational materials research community. This project will provide educational experiences for graduate students in advanced materials theory and modeling techniques using sophisticated computational tools.