Ab initio study of the magnetic and transport properties of VSe₂

VSe₂ is a transition metal dichalcogenoide formed by layers that bond via van der Waals forces
and hence are susceptible to be exfoliated [1]. It presents a charge density wave (CDW)
transition at 107 K in the bulk material. The temperature of the transition increases when
the dimensionality of the system is reduced [1].
DFT calculations suggest that the system is ferromagnetic [2], but experiments show
inconclusive results [1, 3-4].
Here we explore possible ways to reconcile DFT results and experiments. By means of
electronic structure and transport properties calculations we provide a comparison of various
possible magnetic and non-magnetic configurations with experimental data on the
transport properties of the compound to shed some light on the intrinsic magnetic
properties of VSe₂, which are under debate in the literature.

[1] Xu K, Chen P, Li X, Wu C, Guo Y, Zhao J, Wu X and Xie Y, Angew. Chem. Int .Ed. 52,
10477-10481 (2013).
[2] Fengyu Li, Kaixiong Tu, and Zhongfang Chen, J. Phys. Chem. C 118 (36), 21264–
21274 (2014).
[3] Sourabh Barua, M. Ciomaga Hatnean, M. R. Lees, Scientific Reports 7, 10964 (2017).
[4] Qiang Cao, Frank F Yun, Lina Sang, and Xiaolin Wang, M. R. Lees, Nanotechnology,
DOI: https://doi.org/10.1088/1361-6528/aa8f6c (2017).