CAREER: Rational Design of Magnetic Materials Featuring Low-Dimensional Subunits

University Of California-Riverside, Riverside CA

Investigators

Abstract

Non-Technical Summary The magnetic properties of solid state materials play a crucial role in the manufacture of numerous modern devices including generators, motors, transformers, sensors, and hard discs. Also, they hold the potential for further innovation, thus it would be extremely useful if one could rationally synthesize new magnetic materials with targeted magnetic properties. With support from the Solid State and Materials Chemistry program, the Principal Investigator's NSF CAREER grant will focus on combining experiment and theory towards designing new transition metal-rich borides with tunable magnetic properties. The combination of experiment and theory in this project enables the prediction of the most exciting magnetic materials before they are subsequently synthesized, thereby accelerating the search for new magnetic materials relevant to energy applications. The project provides training for both graduate and undergraduate students, who have an excellent opportunity to acquire unique expertise in both materials synthesis and computation. Part of the students' training also includes participation in outreach activities through summer research opportunities to inspire high school students from the nearby city of Moreno Valley, which has a large percentage of minorities, to pursue STEM majors. This project also has an educational component which aims to implement a new materials chemistry class into the chemistry curriculum of these Moreno Valley high schools. Technical Summary This NSF CAREER project combines experiment and theory towards the designed preparation and thorough characterization of new complex transition metal-rich borides, in which structural transformations associated with changes in magnetic behaviors such as magnetic ordering transitions and magnetic frustration are anticipated. The first class of materials to be investigated contains ladders of magnetically active transition metals interacting with linear clusters of four boron atoms, an unforeseen interaction with the potential of drastically impacting the magnetic properties of these materials. In the second class of materials, interconnected iron triangular clusters leading to 1D, 2D and 3D substructures, which are geometrically frustrated magnetic systems, will be studied. Also, structural transformations are expected and will be investigated. Experimental investigations encompass solid state chemistry synthesis, crystal growth, elemental analysis, magnetization measurements, as well as X-ray and neutron diffraction. Density functional theory calculations will be used to study the electronic structure, chemical bonding and magnetic properties of the experimentally found new compounds and to predict new synthetic targets. The combination of experiment and theory in this project will provide the graduate and undergraduate students involved with a truly interdisciplinary problem. They will learn how experiment and theory impact each other towards advancing scientific knowledge.