Effects of local oxygen distortions on electronic structures of NaₓCoO₂
Jun, N. · Zhang, G. -M.
Original · EN
By using pseudopotential method with local spin density functional approximation, the electronic band structures of NaₓCoO₂ are calculated for x=0.25, 0.5, 0.75, and x=1 in the presence of the structure relaxations. As increasing Na content, the hybridization between cobalt and oxygen orbitals is decreased, and a phase transition is predicted from a wide-band ferromagnetic to a narrow band paramagnetic metals. The itinerant ferromagnetism is strongly suppressed by the local distortions of the oxygens around the cobalts. Moreover, straining the CoO₂ layers corresponding to the hydrated superconductor Na₀.₃₅CoO₂· 1.3H%₂O strongly enhances both the hybridization and ferromagnetism.
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