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Density functional calculations have been tremendously useful in understanding the microscopic origin of multiferroicity and in quantifying relevant properties in many multiferroics and magnetoelectrics. Here, we focus on a relatively new and promising compound, PbNiO 3 . The structural, electronic and magnetic properties of its two polymorphs, i.e. the orthorhombic structure with space group Pnma and the rhombohedral LiNbO 3 -type structure with space group R3c have been studied by usingdoi:10.1088/1367-2630/16/1/015030 fatcat:6gv3ygxvozfzvf6bjonfafj4ia