r²SCANY@r²SCANX uses distinct exact-exchange fractions for density (X) and energy (Y) to reduce self-interaction errors and improve band gaps, magnetic moments, and oxidation energies in 20 strongly correlated transition-metal oxides over r²SCAN and DFT+U.
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Epitaxial growth stabilizes a layered tetragonal FeGe2 (P4mm) phase in Ge(Fe,Si) films that does not exist as a bulk material.
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Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
r²SCANY@r²SCANX uses distinct exact-exchange fractions for density (X) and energy (Y) to reduce self-interaction errors and improve band gaps, magnetic moments, and oxidation energies in 20 strongly correlated transition-metal oxides over r²SCAN and DFT+U.
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Ordered structure of FeGe$_2$ formed during solid-phase epitaxy
Epitaxial growth stabilizes a layered tetragonal FeGe2 (P4mm) phase in Ge(Fe,Si) films that does not exist as a bulk material.