Pressure-driven change of ground state of Ce3⁢Pd3⁢Bi4: A DFT+DMFT study

Release time:2022-09-09  Hits:

• DOI number:10.1103/PhysRevB.106.205115
• Journal:Physical Review B
• Abstract:A candidate material for strongly correlated topological materials, Ce3⁢Pd3⁢Bi4 has attracted much attention, but its ground state remains controversial. Compared with the typical Kondo insulator Ce3⁢Pt3⁢Bi4, two possibilities of ground states are proposed: Ce3⁢Pd3⁢Bi4 is either a spin–orbit-driven topological semimetal or a Kondo insulator with less Kondo coupling strength than platinum. Here, we performed density functional theory (DFT)+dynamical mean field theory (DMFT) calculations on Ce3⁢Pd3⁢Bi4 under different pressures to clarify its ground state, as pressure can tune the strength of Kondo coupling without affecting the strength of spin-orbit coupling. We found Ce3⁢Pd3⁢Bi4 has a metallic ground state and becomes insulating with increasing pressure at a low temperature. And as the pressure increased to 2 GPa, a hybridization energy gap can be observed at 10 K. As the pressure increased to 5 GPa, the electronic structure of Ce3⁢Pd3⁢Bi4 is even similar to that of the Kondo insulator Ce3⁢Pt3⁢Bi4 under ambient pressure, and a clear hybridization energy gap (∼3meV) appears at 20 K. Our results not only demonstrate that the key factor controlling the different ground states between the two compounds is Kondo physics, rather than spin-orbit coupling, but also confirm that Ce3⁢Pd3⁢Bi4 is an ideal material to tuning the ground states by changing the strength of hybridization by pressure.
• Indexed by:Journal paper
• Translation or Not:no
• Date of Publication:2022-01-01
• Links to published journals:https://journals.aps.org/prb/abstract/10.1103/PhysRevB.106.205115