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InordertoobtainthefinestructureoftetragonalferroelectricPbFe0.5Nb0.5O3 ,wecalculateditstotalenergybyfull potentiallinearizedaugmentedplanewavemethod .TheequilibriumconfigurationofB sitecations(FeandNb)wasdetermined .ThedisplacementofFeionsalong [0 0 1 ]directioninthefinestructureis0 .0 2 2nmandthatofNbionsis0 .0020nm .Theferroelec tricinstabilityresultsmainlyfromthedisplacementofFeions.
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