Dear Oleg Rubel,
I have calculated the spontaneous polarization for BiCoO3 in tetragonal structure, and then, I have got different results between [0 - 2] range and [-1 - +1] range. Please I have some questions: - What is the significance of negative values of total polarization ? - Why the values of P_x and P_y is not ~0 ? - Is my calculation is true ? Please find in attached files the BiCoO3.struct, BiCoO3.berrypi (for non-centrosymmery case) and BiCoO3.berrypi (for centrosymmery case). NB: the spontaneous polarization of BiCoO3 in literature is: 179 uCm/ Thanks in advance. ------------------------------------------------------- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 -------------------------------------------------------
BiCoO3.struct
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centro.berrypi
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nocentro.berrypi
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