Fig. 1 | Communications Physics

Fig. 1

From: An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors

Fig. 1

Comparison of the crystal, magnetic and electronic structures of pristine La2CuO4 (LCO) and doped La1.75Sr0.25CuO4 (LSCO). a Density of states (DOS) calculated using the LSDA48, PBE49, and SCAN26 functionals for the respective relaxed structures, illustrating the incorrect metallic prediction of LSDA and PBE(GGA). SCAN-based relaxed crystal structures of (b) pristine and (c) doped low-temperature tetragonal phases of LSCO where Cu, O, La, and Sr positions are illustrated with blue, red, green, and yellow spheres, respectively. The related AFM structure is highlighted by coloring the octahedra orange(pink) for spin up(down). ce Effect of 25% Sr doping on the SCAN-based electronic structure, for (d) pristine LCO and (f) 25% Sr-doped LSCO. Orbital characters are shown in band structures (d, f) and DOS (e) of structures (b) and (c) for oxygen px + py (blue, filled circles) and copper \(d_{x^2 - y^2}\), pointing along the O–Cu–O bond, (red, empty circles), with marker size indicating strength of the projection