First-principles study of the crystal structure, electronic structure, and transport properties of NiTe$_2$ under pressure

Jian-Feng Zhang; Yawen Zhao; Kai Liu; Yi Liu; Zhong-Yi Lu

doi:10.1103/PhysRevB.104.035111

paper

First-principles study of the crystal structure, electronic structure, and transport properties of NiTe $_{2}$ under pressure

arXiv:2107.05922 · doi:10.1103/PhysRevB.104.035111

Abstract

Recent experiments showed the distinct observations on the transition metal ditelluride NiTe $_{2}$ 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 $_{2}$ with structure searching and optimization. Our calculations show that the pressure can transform NiTe $_{2}$ from a layered P-3m1 phase to a cubic Pa-3 phase at $\sim$ 10 GPa. Meanwhile, both the P-3m1 and Pa-3 phases possess nontrivial topological properties. The calculated superconducting $T_{c}$ '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 $_{2}$ wait for careful experimental examinations.

arXiv comment6 pages, 4 figures, 3 tables

First-principles study of the crystal structure, electronic structure, and transport properties of NiTe2​ under pressure

Abstract

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First-principles study of the crystal structure, electronic structure, and transport properties of NiTe $_{2}$ under pressure