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A group‐theoretical framework to describe vacancy ordering and magnetism in the Fe1−xS system is developed. This framework is used to determine the sequence of crystal structures consistent with the observed magnetic structures of troilite (FeS), and to determine the crystallographic nature of the low‐temperature Besnus transition in Fe0.875S. It is concluded that the Besnus transition is a magnetically driven transition characterized by the rotation of the moments out of the crystallographic plane to which they are confined above the transition, accompanied by small atomic displacements that lower the symmetry from monoclinic to triclinic at low temperatures. Based on the phase diagram, magnetically driven phase transitions at low temperatures are predicted in all the commensurate superstructures of pyrrhotite. Based on the phase diagram, magnetically driven spin reorientations at low temperatures are predicted in all the commensurate superstructures of pyrrhotite. The exact nature of the spin rotation is determined by the symmetry of the vacancy‐ordered state and based on this spin‐flop transitions in 3C and 5C pyrrhotite and a continuous rotation akin to that seen in 4C pyrrhotite are predicted. A Besnus‐type transition is also possible in 6C pyrrhotite. Furthermore, it is clarified that 3C and 4C pyrrhotite carry a ferrimagnetic moment whereas 5C and 6C are antiferromagnetic. [ABSTRACT FROM AUTHOR]

The MPX3 family of magnetic van-der-Waals materials (M denotes a first row transition metal and X either S or Se) are currently the subject of broad and intense attention for low-dimensional magnetism and transport and also for novel device and technological applications, but the vanadium compounds have until this point not been studied beyond their basic properties. We present the observation of an isostructural Mott insulator–metal transition in van-der-Waals honeycomb antiferromagnet V0.9PS3 through high-pressure x-ray diffraction and transport measurements. We observe insulating variable-range-hopping type resistivity in V0.9PS3, with a gradual increase in effective dimensionality with increasing pressure, followed by a transition to a metallic resistivity temperature dependence between 112 and 124 kbar. The metallic state additionally shows a low-temperature upturn we tentatively attribute to the Kondo effect. A gradual structural distortion is seen between 26 and 80 kbar, but no structural change at higher pressures corresponding to the insulator–metal transition. We conclude that the insulator–metal transition occurs in the absence of any distortions to the lattice—an isostructural Mott transition in a new class of two-dimensional material, and in strong contrast to the behavior of the other MPX3 compounds. [ABSTRACT FROM AUTHOR]

A group-theoretical framework to describe vacancy ordering and magnetism in the Fe 1-x S system is developed. This framework is used to determine the sequence of crystal structures consistent with the observed magnetic structures of troilite (FeS), and to determine the crystallographic nature of the low-temperature Besnus transition in Fe 0.875 S. It is concluded that the Besnus transition is a magnetically driven transition characterized by the rotation of the moments out of the crystallographic plane to which they are confined above the transition, accompanied by small atomic displacements that lower the symmetry from monoclinic to triclinic at low temperatures. Based on the phase diagram, magnetically driven phase transitions at low temperatures are predicted in all the commensurate superstructures of pyrrhotite. Based on the phase diagram, magnetically driven spin reorientations at low temperatures are predicted in all the commensurate superstructures of pyrrhotite. The exact nature of the spin rotation is determined by the symmetry of the vacancy-ordered state and based on this spin-flop transitions in 3C and 5C pyrrhotite and a continuous rotation akin to that seen in 4C pyrrhotite are predicted. A Besnus-type transition is also possible in 6C pyrrhotite. Furthermore, it is clarified that 3C and 4C pyrrhotite carry a ferrimagnetic moment whereas 5C and 6C are antiferromagnetic.