First-principles comparative study of multiferroic compound PbVO3

We report a comprehensive first-principles investigation of the structural, electronic, magnetic and phase transition properties in multiferroic compound PbVO3 with systematic comparisons of various exchange-correlation (XC) functionals. The antiferromagnetic (AFM) insulating ground state of tetragonal phase has been obtained in the framework of the band theory, which is characterized by C-type two-dimensional AFM magnetic ordering in the ab plane. A first-order structural transformation from tetragonal phase to idea cubic perovskite structure takes place at 1.75 GPa, corresponding to the ferroelectric to paraelectric phase transition. Electronic structure calculations suggest that the ground state of the cubic paraelectric phase is a nonmagnetic orbital-disorder metal.

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