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The magnetism and spin exchange coupling of monolayer CrOCl with different strains are investigated systematically using first principles. It is found that the magnetic ground state can be changed from...

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The research of two-dimensional multiferroic materials has attracted extensive attention in recent years. In this work, we systematically investigated the multiferroic properties of semi-fluorinated, semi-chlorinated graphene and silylene X2M (X=C,...

Based on density functional theory, we investigate the mechanism of ferroelectric polarization of hexagonal YMnO3 with noncollinear magnetic structure calculations. By comparing the electronic structure of different magnetic ordering, we are surprised that, due to triangular spin frustration and spin-orbit (SO) coupling, the Y 4d states are strongly hybridized with O(3,4) 2p ones, while the hybridizations of Mn 3d with O(1,2) 2p states are reduced correspondingly. The large anomalies in Born effective charges on off-centering Y and O ions manifest that the Y d0-ness with rehybridization is the driving force for the ferroelectricity, which provides a first-principle understanding of multiferroicity in YMnO3.

Two monoclinic C2/m phases and an insulator–metal transition were discovered in CsPbI3 at high pressure. Furthermore, the largest piezochromic effect in the perovskites occurs in the non-Pv-Pnma phase of CsPbI3 below 10 GPa.

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The 19% strained Si2H and Ge2H monolayers are predicted to be multiferroics with FM and large FE polarization and a low reversal barrier.