DFT+U single-particle eigenvalue gaps match fundamental gaps from total energy differences for perfect crystals but fail for defects and molecules, proven analytically for every published functional variant.
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Ta₂CS₂ MXene hosts valley-orbital and orbital-layer couplings that, together with spin-orbit interaction and electric polarization, yield valley-dependent orbital moments and layer-dependent spin splitting, which appear in orbital and spin Hall effects.
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Validity of DFT+U band gaps in all its known functional forms
DFT+U single-particle eigenvalue gaps match fundamental gaps from total energy differences for perfect crystals but fail for defects and molecules, proven analytically for every published functional variant.
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Interplay of Valley, Orbital, Spin, and Layer Degrees of Freedom in Ta$_2$CS$_2$ MXene
Ta₂CS₂ MXene hosts valley-orbital and orbital-layer couplings that, together with spin-orbit interaction and electric polarization, yield valley-dependent orbital moments and layer-dependent spin splitting, which appear in orbital and spin Hall effects.