2024
DOI: 10.1038/s41524-024-01310-w
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The energy landscape of magnetic materials

Louis Ponet,
Enrico Di Lucente,
Nicola Marzari

Abstract: Magnetic materials can display many solutions to the electronic-structure problem, corresponding to different local or global minima of the energy functional. In Hartree-Fock or density-functional theory different single-determinant solutions lead to different magnetizations, ionic oxidation states, hybridizations, and inter-site magnetic couplings. The vast majority of these states can be fingerprinted through their projection on the atomic orbitals of the magnetic ions. We have devised an approach that provi… Show more

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