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Using the spin unrestricted Becke-3-Lee-Yang-Parr density functional, wecomputed the electronic structure of explicitly doped La_{2-x}Sr_xCuO_4 (x =0.125, 0.25, and 0.5). At each doping level, an impurity hole band is formedwithin the undoped insulating gap. This band is well-localized to CuO_6octahedra adjacent to the Sr impurities. The nature of the impurity hole isA_{1g} in symmetry, formed primarily from the z^2 orbital on the Cu and p_zorbitals on the apical O's. There is a strong triplet coupling of this holewith the intrinsic B_{1g} Cu x^2-y^2/O1 p_{sigma} hole on the same site.Optimization of the c coordinate of the apical O's in the doped CuO_6octahedron lead to an asymmetric anti-Jahn-Teller distortion of the O2 atomstoward the central Cu. In particular, the O2 atom between the Cu and Sr isdisplaced 0.26 A while the O2 atom between the Cu and La is displaced 0.10 A.Contrary to expectations, investigation of a 0.1 A enhanced Jahn-Tellerdistortion of this octahedron does not force formation of an x^2-y^2 hole, butinstead leads to migration of the z^2 hole to the four other CuO_6 octahedrasurrounding the Sr impurity. This latter observation offers a simpleexplanation for the bifurcation of the Sr-O2 distance revealed in x-rayabsorption fine structure data.

physical review. b, condensed matter

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Ab initioevidence for the formation of impurityd3z2−r2