Abstract
We present the results of first-principles cluster calculations of local distortions in doped La2CuO4. Local deformations of the CuO6 octahedra associated with the presence of an additional extrinsic hole were determined using the density-functional (DF) method on various cluster models. The results indicate that a localized hole induces a contraction of the CuO(apical) distance from 2.40 to 2.28 A. The contracted distance is in very good agreement with the anomalous, short CuO(apical) distance of 2.3 A, observed recently by polarized Cu K-edge extended x-ray absorption fine structure (EXAFS) in La1.85Sr0.15CuO4 and associated with the hole-rich stripe region.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call