The magnetoelectric properties of A-or B-site-doped PbVO₃ films：A first-principles study

We employ first-principles calculations to study the magnetic and ferroelectric properties of PbVO₃ with A (X_A=Ca, Sr, Bi, Ba, and La) or B (X_B=Ti, Cr, Mn, Fe, Co, Ni, and Cu) site dopants, with the aim of ascertaining a large ferroelectric polarization and a long magnetic order, or even a macro ferri/ferromagnetism, which is critical to their potential applications in magnetoelectronic devices. It is found that Pb₇X_AV₈O₂₄ (X_A=Ca, Sr, and Ba,) are inclined to maintain the spin glass and large ferroelectric polarization. The degenerated G-and C-antiferromagnetic (AFM) couplings in the ideal PbVO₃ are broken up, accompanied by the loss of ferroelectric properties, when La or Bi is doped at the A site. In contrast, the above-mentioned 3d transition elements doped at the B site of PbVO₃ could induce remnant magnetic moments and preserve the large ferroelectric polarization, except for Ni and Cu. The Fe or Cr at the B site clearly remove the degenerated G-and C-AFM coupling, but the nonmagnetic Ti cannot do so. For the Mn, Co, Ni, or Cu doped at the B sites, even the two-dimensional AFM ordering in PbVO₃ is destabilized. The various doping effects are further discussed with inner strain and charge transfer.