Abstract:Uranium dioxide (UO2) remains a formidable challenge for first-principles approaches due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, and crystal distortions. Here we use DFT+U to explore UO2 at zero temperature, incorporating all the aforementioned phenomena. The technical challenge is to navigate the many metastable electronic states produced by DFT+U , which is acomplished using f -orbital occupation matrix control to search for the ground state. We restrict our searc… Show more
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