Abstract
Within the unrestricted Hartree–Fock approximation and the real space recursion method, we calculated the electronic structure of the La 1−xSr xCoO 3 in whole doping range 0.0≤ x≤1.0. The low-spin (LS, t 2 g 6 e g 0), the intermediate-spin (IS, t 2 g 5 e g 1), and the high-spin (HS, t 2 g 4 e g 2) states as well as their combinations in the doubled cell were taken as the initial configurations. It is found that the system is a nonmagnetic low-spin state ( t 2 g 6− x e g 0) for x≤0.25 and a ferromagnetic intermediate-spin state ( t 2 g 5 e g 1− x ) for 0.25< x≤0.41. For 0.41< x<0.95, the ground state of the system is a IS–HS ( t 2 g 5 e g 1− x - t 2 g 4 e g 2− x ) nearest neighbor ferromagnetically ordered state, which is followed by the HS state up to x=1.0. The ground state properties as a function of Sr doping are in accord with the experimental observations.
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