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Mott metal-insulator transition from steady-state density functional theory
Physical Review Letters ( IF 8.385 ) Pub Date : 
David Jacob; Gianluca Stefanucci; Stefan Kurth

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 Mott metal-insulator transition is captured by i-DFT.
更新日期:2020-10-15

 

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