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We present a theoretical study of the structure-property correlation ingallium ferrite, based on the first principles calculations followed by asubsequent comparison with the experiments. Local spin density approximation(LSDA+U) of the density functional theory has been used to calculate the groundstate structure, electronic band structure, density of states and Borneffective charges. Calculations reveal that the ground state structure isorthorhombic Pc21n having A-type antiferromagnetic spin configuration, withlattice parameters matching well with those obtained experimentally. Plots ofpartial density of states of constituent ions exhibit noticeable hybridizationof Fe 3d, Ga 4s, Ga 4p and O 2p states. However, the calculated charge densityand electron localization function show largely ionic character of the Ga/Fe-Obonds which is also supported by lack of any significant anomaly in thecalculated Born effective charges with respect to the corresponding nominalionic charges. The calculations show a spontaneous polarization of ~ 59microC/cm^2 along b-axis which is largely due to asymmetrically placed Ga1,Fe1, O1, O2 and O6 ions.

Electronic Structures, Born Effective Charges and Spontaneous Polarization in Magnetoelectric Gallium Ferrite