Reconciling the theoretical and experimental electronic structure of 
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Berman, Samuel; Zhussupbekova, Ainur; Boschker, Jos E.; Schwarzkopf, Jutta; O'Regan, David D.; Shvets, Igor V.; Zhussupbekov, Kuanysh

doi:10.1103/physrevb.108.155141

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2024

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“…J is set to be zero as it minimally affects the electrochemical properties of the material but significantly impacts the bandgap, magnetic ground state, and Curie temperature. 54 However, in an electrochemical study on the FeSe monolayer for alkali metal ion batteries, a U eff value of 3 eV ( U = 4 eV & J = 1 eV) was used, which assures accurate magnetic properties without underestimation. 44 Thus, we prioritize the collective U eff value over individual U and J parameters.…”

Section: Computational Detailsmentioning

confidence: 99%