Effect of the Local Environment on the Magnetic Properties of Mn3Si: Hybrid Ab Initio and Model Study. Issue 12 (15th August 2019)

• Record Type: Journal Article
• Authors: Draganyuk, Oksana N.; Zhandun, Vyacheslav S.; Zamkova, Natalia G.
• Is Part Of: Physica status solidi. Volume 256:Issue 12(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-08-15
• Subjects: ab initio calculations -- magnetic-instability boundaries -- magnetic properties -- manganese silicides -- mapping -- multiorbital model; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201900228
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : The effect of the local environment on the formation of magnetic moments on Mn atoms in manganese silicide Mn3 Si is studied by the combination of ab initio calculations and the model analysis. The suggested approach is related to the self‐consistent mapping of the results of ab initio calculations to a multiorbital model. The model analysis allows to reveal the role played by the local environment of the transition metal atoms on the magnetic moments formation. It is found that the formation of the magnetic moment is controlled rather by hopping parameters between Mn atoms, not by the number of Mn–Si nearest neighbors. Particularly, the formation of magnetic moment on MnI atom is mainly controlled by the hopping parameter between nearest Mn atoms, while the magnetic moment on MnII atom is primarily determined by the hoppings between next‐nearest Mn atoms. The obtained phase diagrams of the magnetic state show the presence of a sharp boundary with respect to the hopping between Mn atoms. This opens the opportunity to turn on or turn off the magnetic state by the external impacts. The ab initio calculations of Mn3 Si well agree with the results of model consideration and confirm the model conclusions. Abstract : At lattice distortions, the phase diagrams of Mn3 Si magnetic states have a characteristic feature: the sharp boundaries between magnetic and nonmagnetic states. The presence of a sharp boundary in the compounds with transition metals opens new perspectives for practical applications of these compounds. Local lattice distortions can result in significant change in the magnetic properties.