DMREF/Collaborative Research: Enhanced functionalities in 5d transition-metal compounds from large spin-orbit coupling

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****Technical Abstract****The physics and chemistry of 5d transition-metal compounds is distinguished by strong spin-orbit coupling, which can have a dramatic effect on materials properties. The focus of this DMREF project is to improve our scientific understanding of materials containing 5d elements and harness their unusual properties to develop new functional materials. The project is a joint theoretical, computational, and experimental research effort built upon a materials discovery paradigm in which first-principles calculations will be used to scan through candidate materials, identifying promising candidates for directed synthesis and in-depth experimental study. Comparisons between theory and experiment will provide feedback to refocus the theoretical and computational effort. We seek a transformative acceleration of progress in our understanding of these materials, especially regarding the interplay between competing interactions that give rise to functional behavior. Our goals include (i) achieving large magnetocrystalline anisotropy in crystals with mixed 3d and 5d transition-metal ions; (ii) finding new topological insulators and materials with other novel topological band structures; (iii) demonstrating unusual superconducting pairing mechanisms or topological superconductivity; and (iv) developing materials with giant magnetoelectric, multiferroic, or magneto-optic effects.****Non-Technical Abstract****This DMREF project is directed toward a transformative improvement in our understanding of materials containing transition-metal ions from the 5d block of the periodic table. These elements are distinguished by a strong spin-orbit effect that tends to twist the spin of the electrons as they orbit around the nucleus, endowing these materials with useful or unusual magnetic, optical, and electronic properties. The project is built upon a materials discovery paradigm in which first-principles computational methods will be used to scan through candidate materials, identifying promising candidates for directed synthesis and in-depth experimental study. The immediate goal is to improve our scientific understanding of the competing interactions that give rise to functional behavior in this class of materials. Longer-term goals include achieving large magneto-crystalline anisotropy in crystals with mixed light and heavy transition-metal ions, finding new topological insulators, demonstrating unusual superconducting pairing mechanisms or topological superconductivity, and developing materials with giant magnetoelectric, multiferroic, or magneto-optic effects.