SiC(0001): a surface Mott-Hubbard insulator

We present ab-initio electronic structure calculations for the Si-terminated SiC(0001)$\sqrt{3}\times\sqrt{3}$ surface. While local density approximation (LDA) calculations predict a metallic ground state with a half-filled narrow band, Coulomb effects, included by the spin-polarized LDA+U method, r...

Full description

Saved in:

Bibliographic Details
Main Authors:	Anisimov, V. I, Bedin, A. E, Korotin, M. A, Santoro, G, Scandolo, S, Tosatti, E
Format:	Journal Article
Language:	English
Published:	24-03-1999
Subjects:	Physics - Strongly Correlated Electrons
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!

Description
Summary:	We present ab-initio electronic structure calculations for the Si-terminated SiC(0001)$\sqrt{3}\times\sqrt{3}$ surface. While local density approximation (LDA) calculations predict a metallic ground state with a half-filled 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 inter-site exchange parameter, J=30K, 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.
DOI:	10.48550/arxiv.cond-mat/9903361