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Ab initio description of the Bi 2 Sr 2 CaCu 2 O 8 + δ electronic structure

2020; American Physical Society; Volume: 101; Issue: 21 Linguagem: Inglês

10.1103/physrevb.101.214523

2469-9977

Johannes Nokelainen, Christopher Lane, R. S. Markiewicz, B. Barbiellini, Aki Pulkkinen, Bahadur Singh, Jianwei Sun, K. Pussi, Arun Bansil,

Advanced Condensed Matter Physics

Bi-based cuprate superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in the Bi compounds lies close to an antiferromagnetic phase. Our density functional theory calculations based on the strongly-constrained-and-appropriately-normed exchange correlation functional in ${\mathrm{Bi}}_{2}{\mathrm{Sr}}_{2}{\mathrm{CaCu}}_{2}{\mathrm{O}}_{8+\ensuremath{\delta}}$ reveal the persistence of magnetic moments on the copper ions for oxygen concentrations ranging from the pristine phase to the optimally hole-doped compound. We also find the existence of ferrimagnetic solutions in the heavily doped compounds, which are expected to suppress superconductivity.