[QE-users] Effect of magnetic order on dynamic stability

[Zimmi Singh]

Dear community and Developers,

I am reaching out to you to get some clarity regarding the dynamic
stability of a 2D ferromagnet, 2H-VSe2. For my research, I have to
calculate the thermal conductivity (using phono3py) of both its
ferromagnetic and non-magnetic structures. My calculations  (using PBE-PAW)
suggest that the ferromagnetic phase (which is the favorable ground state)
is dynamically stable, whereas the non-magnetic phase is unstable with
negative frequencies in the phonon dispersions for one of the acoustic
modes.

On this topic, there are three published literature available, two
suggesting dynamic stability for both structures (doi:10.1039/d2nh00429a,
10.1039/d3cp00008g), whereas the third indicates that the non-magnetic
state has one mode with negative frequency
(doi: 10.1007/s10853-021-06311-4, Figure S6).

Should the non-magnetic counterpart of a magnet be dynamically unstable at
zero kelvin? Can anyone shed some light on this?
-- 
*Best Regards*
Zimmi Singh

*Research_Scholar *


*Department of Metallurgical and Materials Engineering Indian Institute of
Technology, Kharagpur Kharagpur, India*
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