Tuning the physical properties of antiferromagnetic perovskite oxide NiCrO3 by high-pressure from density-functional calculations

The effect of high-pressure on the electronic and magnetic properties in perovskite oxide NiCrO3 is explored by using density-functional calculations. The results show that NiCrO3 exhibits antiferromagnetic semiconductor when the external hydrostatic pressure is below ~80 GPa, and then behaves as antiferromagnetic half-metal on increasing the pressure. The band gaps in the spin-up and spin-down channels decrease from 3.9 to 2.5 eV and 0.35 to 0 eV, respectively. The magnetic moments of Ni, Cr, and O ions are slightly changed in the whole range of the pressure, and the electronic configurations of both Ni and Cr ions are in the high-spin state. Based on the mean-field theory, the estimated Néel temperature of semiconducting NiCrO3 increases from 270 K and reaches the maximum of 321 K around 60 GPa with increasing the pressure, and the Néel temperature of the half-metallic one is of about 309 K.