Magnetostriction and ferroelectric state in AgCrS2
Abstract
The band structure calculations in the GGA+U approximation show the presence of additional lattice distortions in the magnetically ordered phase of AgCrS2. 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 octahedra, which in its turn leads to development of the spontaneous electric polarization.
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