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Intense research studies on hybrid organic–inorganic-layered copper perovskites are currently being carried out. Many interesting properties of these materials rest on the strong correlation between electronic structure and local geometry. As up to now no reliable information on the pressure dependence of Cu2+–X– distances (X = Cl, F) has been reported, we have derived it from first-principles calculations on several representative hybrid and inorganic Cu2+-layered compounds. As a salient feature, we find that in all cases the out-of-plane Cu2+–X– distance is nearly insensitive to pressure, contrary to what is found for the short and long in-plane distances. These results thus disprove the widely assumed idea that the local structure arises from a Jahn–Teller effect involving a principal axis in the layer plane. By contrast, the present work demonstrates that the ground state and the local geometry are governed by two main factors. On one hand, the axial internal electric field, due to the rest of the lat...

Changing the Usual Interpretation of the Structure and Ground State of Cu2+-Layered Perovskites

Changing the Usual Interpretation of the Structure and Ground State of Cu²⁺-Layered Perovskites