Insight into the effect of high pressure on multiferroic properties of TmNiO3

The crystal structural trends, electronic structure, magnetism and ferroelectric polarization of TmNiO3 at pressures from 0 to 10 GPa are predicted using density functional theory (DFT) plus Hubbard U study. We investigate how the Hubbard interaction U, and the pressure are affecting the multiferroic of TmNiO3. Magnetic moment and band gap strongly depend on Hubbard interaction U. The calculations show that TmNiO3 has an antiferromagnetic with propagation vector k = (1/2, 0, 1/2) and a spontaneous polarization of 0.84 μC/cm2 when Hubbard U was 8 eV. We further show that the ferroelectric properties of TmNiO3 are attributed to the charge and spin ordering. A strong redistribution of spin density and ions displacement are found with an increase in pressure. Surprisingly, as the pressure increases, the band gap of TmNiO3 are greatly enhanced and the multiferroic properties are reduced. These results presented herein suggest that the TmNiO3 is promising multiferroic material, and open a new way towards the high‒pressure manipulated of multiferroic potentially suitable for magnetoelectric applications. •The crystal structural trends, and multiferroic of TmNiO3 at high-pressures are predicted using DFT plus U study.•Magnetic moment and band gap of TmNiO3 strongly depend on Hubbard interaction U.•A strong redistribution of spin density and ions displacement are found with an increase in pressure.•Our results open a new way towards the high-pressure manipulated of multiferroic suitable for magnetoelectric applications.