Year: 2017
Type: article
Abstract: Double Dirac fermions have recently been identified as possible quasiparticles hosted by three-dimensional crystals with particular nonsymmorphic point-group symmetries. Applying a combined approach of $ab$ initio methods and dynamical mean-field theory, we investigate how interactions and double Dirac band topology conspire to form the electronic quantum state of ${\mathrm{Bi}}_{2}{\mathrm{CuO}}_{4}$. We derive a downfolded eight-band model of the pristine material at low energies around the Fermi level. By tuning the model parameters from the free band structure to the realistic strongly correlated regime, we find a persistence of the double Dirac dispersion until its constituting time-reversal symmetry is broken due to the onset of magnetic ordering at the Mott transition. Our calculations suggest that the double Dirac fermions in ${\mathrm{Bi}}_{2}{\mathrm{CuO}}_{4}$ can be restored by experimentally accessible hydrostatic pressures. In light of the growing attention to the topological quantum chemistry approach, our results on ${\mathrm{Bi}}_{2}{\mathrm{CuO}}_{4}$ show how many-body effects must be included beyond the static mean-field level for reliable predictions on new materials.
Institutions: University of Würzburg, National Research Council, TU Wien
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Awards: G2158694287, G258938352, G5642353521
OpenAlex ID: W2755239087