SiC(0001): A surface Mott-Hubbard insulator | |
Article | |
关键词: DENSITY-FUNCTIONAL CALCULATION; BAND THEORY; 6H-SIC(0001); STATE; RECONSTRUCTION; SPECTRA; METALS; | |
DOI : 10.1103/PhysRevB.61.1752 | |
来源: SCIE |
【 摘 要 】
We present ab initio electronic structure calculations for the Si-terminated SiC(0001)root 3 X root 3 surface. While local-density approximation (LDA) calculations predict a metallic ground state with a half-filed narrow band, Coulomb effects, included by the spin-polarized LDA+U method, result in a magnetic (Mott-Hubbard) insulator with a gap of 1.5 eV, comparable with the experimental value of 2.0 eV. The calculated value of the intersite exchange parameter, J=30 K, leads to the prediction of a paramagnetic Mott state, except at very low temperatures. The observed Si 2p surface core-level doublet can naturally be explained as an on-site exchange splitting.
【 授权许可】
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