The application belongs to the technical field of multiferroic materials, and relates to a design method of a multiferroic material based on a
vanadium-doped two-dimensional ferroelectric body and the multiferroic material. Single-layer NbOI2 primitive cells are expanded in different directions to obtain supercells of different sizes.
Vanadium is used as a
doping element to dope the supercells of different sizes, and the
doping configurations of each
supercell under different
doping concentrations are obtained. The doping configuration with the lowest
total energy of the ferromagnetic state and the antiferromagnetic state under each doping concentration is used as the
ground state configuration of the doping concentration. The
band gap Eg and the spontaneous ferroelectric polarization intensity along the b-axis of the
ground state configuration under different doping concentrations are calculated. A double-Y-axis curve graph is drawn with the doping concentration as the horizontal coordinate and the spontaneous ferroelectric polarization intensity and the
band gap Eg as the
vertical coordinate, and the multiferroic phase region and the magnetic
semimetal phase region are divided. The doping concentration-
physical property evolution
phase diagram is obtained, so that the corresponding doping concentration value range of the
ground state configuration with the multiferroic phase of
ferroelectricity and
antiferromagnetism is obtained to design the multiferroic material.