Cycloidal magnetic order in the compound IrMnSi

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A new compound, IrMnSi, has been synthesized, and its crystal structure and magnetic properties have been investigated by means of neutron powder diffraction, magnetization measurements, and first-principles theory. The crystal structure is found to be of the TiNiSi type (ordered Co₂P, space group Pnma). The Mn-projected electronic states are situated at the Fermi level, giving rise to metallic binding, whereas a certain degree of covalent character is observed for the chemical bond between the Ir and Si atoms. A cycloidal, i.e., noncollinear, magnetic structure was observed below 4600.3em0exK, with the propagation vector q=[0,0,0.4530(5)] at 100.3em0exK. The magnetism is dominated by large moments on the Mn sites, 3.8μB∕atom from neutron diffraction. First-principles theory reproduces the propagation vector of the experimental magnetic structure as well as the angles between the Mn moments. The calculations further result in a magnetic moment of 3.2μB for the Mn atoms, whereas the Ir and Si moments are negligible, in agreement with observations. A calculation that more directly incorporates electron-electron interactions improves the agreement between the theoretical and experimental magnetic moments. A band mechanism is suggested to explain the observed magnetic order.