We
report an investigation of the magnetic structure and magnetic
exchange pathways in MnS via neutron scattering methods, aided by
density functional theory (DFT) modeling. The material has been confirmed
to undergo antiferromagnetic (AFM) ordering at 152 K, with the magnetic
structure representing AFM stacking of ferromagnetic (FM) (111) planes
of Mn magnetic moments. Correspondingly, the magnetic structure is
described by a propagation vector
k
=
(1/2, 1/2, 1/2), with the volume of the magnetic unit cell being 8
times larger than the volume of the nuclear unit cell. Analysis of
inelastic neutron scattering (INS) data collected on a powder sample
of MnS revealed that the next-nearest-neighbor magnetic exchange constant
(J
2) exceeds the nearest-neighbor exchange
constant (J
1) by more than 3 times, while
in the case of MnO, which exhibits the same nuclear and magnetic structures
as MnS, the J
2/J
1 ratio was reported to be below 1.5. Although for MnO the
signs of both J
1 and J
2 indicated AFM exchange interactions, machine-learning
INS data analysis in combination with DFT calculations suggests that
the INS data collected on MnS are best described with J
1 < 0 and J
2 > 0, corresponding
to FM and AFM exchange couplings, respectively. To achieve a satisfactory
fit to the experimentally observed data, the Hamiltonian used to model
the INS spectra also included the next-next-nearest-neighbor magnetic
exchange constant (J
3). The best-fit model
has been obtained with the values of the exchange constants J
1 = −0.27 meV, J
2 = 1.05 meV, and J
3 = −0.19
meV.