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[求助]
BiCoO3 P4mm 電極化P的方向?
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弱弱的問一下 berry phase計(jì)算電極化 BiCoO3 P4mm 電極化的方向?yàn)椋? |
木蟲 (著名寫手)

木蟲 (著名寫手)

木蟲 (著名寫手)

木蟲 (著名寫手)

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請問這怎么理解 計(jì)算如何操作? the polarization should be calculated as a variation via an adiabatic path from a reference structure with centrosymmetry (no polarizat ion) or reversed polarization. It is, however, hard to set up such a path because no ener gy gaps are obtained aroun d a centrosymmetric structure. To overcome this difficulty, an external potential is adiabatically applied in such a way that the insulating electronic structure is retained around the centrosymmetric structure. Such a potential is arbitrary and we will see that the following nonlocal potential works well in the present cases. An extended adia batic path is thus constructed, starting from a ferroel ectric state passing the centrosymmetric structure thr ough a reve rsed sta te by scaling both the external potential and ionic displacements. |
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