Abstract

The band structure calculations in the GGA+U approximation show the presence of additional lattice distortions in the magnetically ordered phase of AgCrS2_2. The magnetostriction leads to formation of the long and short Cr-Cr bonds in the case when respective Cr ions have the same or opposite spin projections. These changes of the Cr lattice are accompanied by distortions of the CrS6_6 octahedra, which in its turn leads to development of the spontaneous electric polarization.

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