| Title: |
Mott metal-insulator transition from steady-state density functional theory |
| Authors: |
Jacob, David, Stefanucci, Gianluca, Kurth, Stefan |
| Source: |
Phys. Rev. Lett. 125, 216401 (2020) |
| Publication Year: |
2020 |
| Collection: |
Condensed Matter |
| Subject Terms: |
Condensed Matter - Strongly Correlated Electrons, Condensed Matter - Mesoscale and Nanoscale Physics, Condensed Matter - Materials Science |
| More Details: |
We present a computationally efficient method to obtain the spectral function of bulk systems in the framework of steady-state density functional theory (i-DFT) using an idealized Scanning Tunneling Microscope (STM) setup. We calculate the current through the STM tip and then extract the spectral function from the finite-bias differential conductance. The fictitious non-interacting system of i-DFT features an exchange-correlation (xc) contribution to the bias which guarantees the same current as in the true interacting system. Exact properties of the xc bias are established using Fermi-liquid theory and subsequently implemented to construct approximations for the Hubbard model. We show for two different lattice structures that the metal-insulator transition is captured by i-DFT.
Comment: 5 pages, 3 figures + supplemental material (5 pages, 3 figures); replaced with revised manuscript |
| Document Type: |
Working Paper |
| DOI: |
10.1103/PhysRevLett.125.216401 |
| Access URL: |
http://arxiv.org/abs/2008.02723 |
| Accession Number: |
edsarx.2008.02723 |
| Database: |
arXiv |
