First Principles Investigation of Local Distortions in Doped La2CuO4

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 Å. The contracted distance is in very good agreement with the anomalous, short CuO(apical) distance of 2.3 Å, observed recently by polarized Cu K-edge extended x-ray absorption fine structure (EXAFS) in La_1.85Sr_0.15CuO₄ and associated with the hole-rich stripe region.