Ab Initio Evidence for the Formation of Impurity d(3z^2-r^2) Holes in Doped La_{2-x}Sr_xCuO_4

Jason K. Perry, Jamil Tahir-Kheli, William A. Goddard

Using the spin unrestricted Becke-3-Lee-Yang-Parr density functional, we computed the electronic structure of explicitly doped La_{2-x}Sr_xCuO_4 (x = 0.125, 0.25, and 0.5). At each…