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We report the first principle investigations on the structural, electronic,magnetic and ferroelectric properties of a Pb free double perovskitemultiferroic Bi2NiTiO6 using density functional theory within the generalgradient approximation (GGA) and GGA+U method. Our results show that Bi2NiTiO6will be an insulator with G-type magnetic ordering in its ground state withNi2+ in a high spin state and a spin moment of 1.74\mu_B. The paraelectricphase stabilizes in nonmagnetic state with Ni2+ in low spin configurationshowing that spin state transition plays an important role in strongmagnetoelectric coupling in Bi2NiTiO6. The bonding characteristics of theconstituents are analyzed with the help of partial density of states and Borneffective charges. The presence of Ti ions at Ni sites suppresses thedisproportionation observed in case of BiNiO3 and results in anoncentrosymmetric crystal structure. The coexistence of Bi 6s lone pair andTi4+ d0 ions which brings covalency produces a polarization of 32 \muCcm-2.

Theoretical Investigation of the Magnetoelectric Properties of Bi2NiTiO6