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The giant magnetoelectric coupling is a very rare phenomenon which has gaineda lot of attention for the past few decades because of fundamental interest aswell as practical applications. Here, we have successfully achieved the giantmagnetoelectric coupling in PbTi1-xVxO3 (x= 0-1) with the help of a series ofgeneralized-gradient-corrected (GGA), GGA including on-site coulomb repulsion(U) corrected spin polarized calculations based on accurate density functionaltheory. Our total energy calculations show that PbTi1-xVxO3 stabilizes inC-type antiferromagnetic ground state for x>0.123. With the substitution of Vinto PbTiO3, the tetragonal distortion is highly enhanced accompanied by alinear increase in polarization. In addition, our band structure analysis showsthat for lower x values, the tendency to form 2Dmagnetism of PbTi1-xVxO3decreases. A non-magnetic metallic ground state is observed for theparaelectric phase for V concentration (x) = 1 competing with a volume changeof 10% showing a large magnetovolume effect. Our orbital projected DOS as wellas orbital ordering analysis suggest that the orbital ordering plays a majorrole in the magnetic to non-magnetic transition when going from ferroelectricto paraelectric phase. The calculated magnetic anisotropic energy shows thatthe direction [110] is the easy axis of magnetization for x= 1 composition. Thepresent study adds a new series of compounds to the magnetoelectric family withrarely existing giant coupling between electric and magnetic order parameters.These results show that such kind of materials can be used for novel practicalapplications where one can change the magnetic properties drastically (magneticto non-magnetic as shown here) with external electric fieldand vice-versa.

Giant magnetoelectric coupling in multiferroic PbTi$_{1-x}$V$_x$O$_{3}$ from density functional calculations