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We present a theoretical study on structural stability, magnetism and ferroelectricity in an A-site ordered cubic perovskite LaMn3Fe4O12 ( LMFO) compound using first-principle calculation. The calculated results indicated that LMFO was a thermodynamically stable insulator and the stability of the dual G-type antiferromagnetic (AFM) ordering was the most stable state among all considered spin configurations. Besides, a magnetically induced ferroelectricity with the theoretical maximum polarization of around 88.63 mu C/m(2) along the < 1 1 1 > directions was approved and the ferroelectricity was attributed to the probable interaction between Mn3+ and Fe3+ ions with a collinear spin configuration in this cubic perovskite structure. (C) 2017 Elsevier B.V. All rights reserved.
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