First-principles study of the crystal structure, electronic structure, and transport properties of NiTe under pressure
arXiv:2107.05922 · doi:10.1103/PhysRevB.104.035111
Abstract
Recent experiments showed the distinct observations on the transition metal ditelluride NiTe under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16 GPa without the appearance of superconductivity. To clarify the controversial experimental phenomena, we have carried out first-principles electronic structure calculations on the compressed NiTe with structure searching and optimization. Our calculations show that the pressure can transform NiTe from a layered P-3m1 phase to a cubic Pa-3 phase at 10 GPa. Meanwhile, both the P-3m1 and Pa-3 phases possess nontrivial topological properties. The calculated superconducting 's for these two phases based on the electron-phonon coupling theory both approach 0 K. Further magnetic transport calculations reveal that the sign of Hall resistance for the Pa-3 phase is sensitive to the pressure and the charge doping, in contrast to the case of the P-3m1 phase. Our theoretical predictions on the compressed NiTe wait for careful experimental examinations.
6 pages, 4 figures, 3 tables