Large magnetoresistance and non-zero Berry phase in the nodal-line semimetal MoO2

TL;DR

This study combines theoretical calculations and experimental measurements to reveal that MoO2 is a topologically non-trivial nodal-line semimetal with large magnetoresistance and Weyl points, highlighting its potential for topological oxide research.

Contribution

It provides the first comprehensive analysis of MoO2's electronic structure, magnetotransport properties, and topological features, demonstrating its status as a topological semimetal with Weyl points.

Findings

MoO2 exhibits large magnetoresistance up to 5.03x10^4% at 2 K and 9 T.

Presence of a non-zero Berry phase indicates Weyl points in MoO2.

Charge-carrier compensation explains the magnetoresistance behavior.

Abstract

We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity rhoxx(T,H), Hall resistivity rhoxy(T,H) and quantum oscillations of the magnetization as a function of temperature at various magnetic fields for MoO2 with monoclinic crystal structure. The band structure calculations show that MoO2 is a nodal-line semimetal when spin-orbit coupling is ignored. It was found that a large magnetoresistance reaching 5.03x10^4% at 2 K and 9 T, its nearly quadratic field dependence and a field-induced up-turn behavior of rhoxx(T), the characteristics common for many topologically non-trivial as well as trivial semimetals, emerge also in MoO2. The observed properties are attributed to a perfect charge-carrier compensation, evidenced by both calculations relying on the Fermi surface topology and the Hall resistivity measurements. Both the observation of negative magnetoresistance for magnetic field along the current direction and the non-zero Berry phase in de Haas-van Alphen measurements indicate that pairs of Weyl points appear in MoO2, which may be due to the crystal symmetry breaking. These results highlight MoO2 as a new platform materials for studying the topological properties of oxides.