Qin Chen¹, Zhefeng Hou¹, Shengnan Zhang^2,3, Binjie Xu¹, Yuxing Zhou¹, Huancheng Chen¹, Shuijin Chen¹, Jianhua Du⁴, Hangdong Wang⁵, Jinhu Yang⁵, QuanSheng Wu^2,3, Oleg V. Yazyev^2,3*, Minghu Fang^1,6*

1 Department of Physics, Zhejiang University, Hangzhou 310027, China

2 Institute of Physics, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

3 National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

4 Department of Applied Physics, China Jiliang University, Hangzhou 310018, China

5 Department of Physics, Hangzhou Normal University, Hangzhou 310036, China

6 Collaborative Innovation Center of Advanced Microstructure, Nanjing University, Nanjing 210093, China

* Corresponding authors emails: oleg.yazyev@epfl.ch, mhfang@zju.edu.cn

DOI10.24435/materialscloud:hw-ws [version v1]

Publication date: Jan 09, 2021

How to cite this record

Qin Chen, Zhefeng Hou, Shengnan Zhang, Binjie Xu, Yuxing Zhou, Huancheng Chen, Shuijin Chen, Jianhua Du, Hangdong Wang, Jinhu Yang, QuanSheng Wu, Oleg V. Yazyev, Minghu Fang, Large magnetoresistance and nonzero Berry phase in the nodal-line semimetal MoO2, Materials Cloud Archive 2021.6 (2021), doi: 10.24435/materialscloud:hw-ws.

Description

We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity ρxx(T,H), Hall resistivity ρxy(T,H), and quantum oscillations of the magnetization as a function of temperature at various magnetic fields for MoO2 with a monoclinic crystal structure. The band structure calculations show that MoO2 is a nodal-line semimetal when the spin-orbit coupling is ignored. It was found that a large magnetoresistance reaching 5.03 × 10^4% at 2 K and 9 T, its nearly quadratic field dependence, and a field-induced up-turn behavior of ρxx(T), the characteristics common for many topologically nontrivial 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 the magnetic field along the current direction and the nonzero 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 platform for studying the topological properties of oxides.

Materials Cloud sections using this data

Files

File name	Size	Description
MoO2_data_archive.tar.gz MD5md5:7e2f24d405a93b5a82e447437f83c06d	2.8 MiB	Input files for software packages VASP, Wannier90, and WannierTools necessary to reproduce the band structures, Fermi surfaces, nodal lines in the reference.
README.txt MD5md5:5352595c311c96cdfdb317d4ede1e9f9	363 Bytes	README file

License

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External references

Keywords

MoO2 Magnetoresistance Berry phase MARVEL CSCS EPFL