First-principles identification of quasi-two-dimensional Fermi surface nesting on a metallic c(2x2)-In/Cu(001) surface - art. no. 073405

摘要

The first-principles all-electron linearized augmented planewave film method in the local density functional approximation is employed to investigate the band structure of the In/Cu(001) surface. A square-shaped, quasi-two-dimensional Fermi surface within the projected bulk Cu band gap due to the mostly in-plane In induced bonding band is identified for the bilayer c(2x2)-In adsorption. The nesting Fermi wave vector along [001] direction is at 0.38-0.41 Angstrom(-1) from (&UGamma;) over bar, consistent with the experimental measurements, and is expected to drive a Peierls transition which has distortion doubling the lattice period. Another surface band is identified as In p(z) state, which was observed in the low-temperature phase. [References: 17]