Fig. 2 | Communications Physics

Fig. 2

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

Fig. 2

Structural diagrams of the three La2CuO4 phases with their electronic structures using the SCAN functional. Atomic positions illustrated are Cu (blue), La (green) and O (red). a Energy of the observed tilt modes relative to the low-temperature orthorhombic (LTO) ground state mode using relaxed crystal structures. The (010) and (110) (Cu-O-Cu bond direction) tilt modes are highlighted in the LTO and low-temperature tetragonal (LTT) phases, respectively. b The Brillouin zone path followed for all band structure plots. Both antiferromagnetic (AFM) and paramagnetic (PM) cells are highlighted. ce Band structures and density of states for (c) high temperature tetragonal (HTT), (d) LTO and (e) LTT phases. Projected orbital characters are shown for bands of special interest: oxygen px and py and copper \(d_{x^2 - y^2}\), pointing along the O-Cu-O bond, where orbital characters are given by filled blue and empty red markers, respectively. Marker size is proportional to the strength of projection. Partial densities of states are highlighted for the various orbitals using the same color code as that used in the band structure plots, which include also the total densities of states (solid black lines)

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