Ab initio study on magnetoelectric and electronic properties in Pb₂TiVO₆

First principles calculations within the projected augmented-wave (PAW) method, using the local spin density approximation plus U (LSDA+U) scheme, show that the tetragonal Pb_2TiVO_6 is a potential multiferroic material with antiferromagnetic (AFM) spin configuration. It has a magnetic moment of 1 \mu_\rm B in a one unit cell originating from the non-bonding orbital d_xy in a majority spin channel and a band gap of 1.45 eV with proper U. The large BEC (Born effective charge) of Pb and Ti shows that the stereochemical activity of Pb and Ti may provide the possibility of switchable paths for the ferroelectricity in this hypothetical material. The insulating property and the lower resistivity in the recent prepared PbVO_3 can be significantly improved by adopting the Ti.