Kondo-semimetal to Fermi-liquid phase crossover in black phosphorus to pressure-induced orbital-nematic gray phosphorus

Abstract

We perform a comparative study of the electronic structures and electrical resistivity properties of black $(A17)$ and of pressurized gray $(A7)$ phosphorus, showing band-selective Kondoesque electronic reconstruction in these layered $p$-band phosphorus allotropes. Based on density functional dynamical mean-field theory calculations, we show that gray phosphorus can host a three-dimensional Kondo semimetal to a Fermi liquid phase crossover under anisotropic compression, which lifts in-layer orbital degeneracy. Therein, the $3p$ spectrum is almost unaffected both in the semiconducting and semimetallic Kondo phases, however in the Fermi liquid regime strong electronic reconstruction is predicted to exist in the orbital nematic phase of compressed gray phosphorus. These findings contribute to the microscopic understanding of the role played by dynamical multiorbital electronic interactions in the low energy spectrum of correlated semiconductors and topological semimetals.