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In this study we present a detailed ab initio analysis of the magneticproperties of VSe2 . Ab initio calculations in the so-called 1T structure yielda ferromagnetic phase as most stable, with a magnetic moment of about 0.6 {\mu}B /V. According to our calculations this ferromagnetic state is on the verge ofinstability. We have modeled ab initio the charge density wave state reportedin the literature. This introduces a periodic lattice distortion leading to asupercell with periodicity 4a x 4a x 3c (4a x 4a for the monolayer) in which wehave fully relaxed the atomic positions. We demonstrate that this structuralrearrangement causes a strong reduction in the density of states at the Fermilevel and the ground state of the system becomes non-magnetic for the bulk. Inthe monolayer limit the rearrangement induces a Peierls distortion causing anenergy gap opening at the Fermi level and the quenching of ferromagnetism.

Absence of ferromagnetism in VSe2 caused by its charge density wave phase