First-principles study of structural and electronic properties of multiferroic oxide Mn_(3)TeO_(6) under high pressure

Mn_(3)TeO_(6)(MTO) has been experimentally found to adopt a P2_(1)/In structure under high pressure,which exhibits a significantly smaller band gap compared to the atmospheric R3 phase.In this study,we systematically investigate the magnetism,structural phase transition,and electronic properties of MTO under high pressure through first-principles calculations.Both R3 and P2_(1)/n phases of MTO are antiferromagnetic at zero temperature.The R3 phase transforms to the P2_(1)/n phase at 7.5 8 GPa,accompanied by a considerable volume collapse of about 6.47%.Employing the accurate method that combines DFT+U/and GW,the calculated band gap of R3 phase at zero pressure is very close to the experimental values,while that of the P2_(1)/n phase is significantly overestimated.The main reason for this difference is that the experimental study incorrectly used the Kubelka-Munk plot for the indirect band gap to obtain the band gap of the P2_(1)/n phase instead of the Kubelka-Munk plot for the direct band gap.Furthermore,our study reveals that the transition from the R3 phase to the P2_(1)/n phase is accompanied by a slight reduction in the band gap.