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Dynamical atomic charges: The case of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>AB</mml:mi><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>compounds

Dynamical atomic charges: The case of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>AB</mml:mi><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>compounds

Based on recent first-principles computations in perovskite compounds, especially ${\mathrm{BaTiO}}_{3},$ we examine the significance of the Born effective charge concept and contrast it with other atomic charge definitions, either static (Mulliken, Bader, etc.) or dynamical (Callen, Szigeti, etc.). It is shown that static and dynamical charges are not driven by …