J. Nokelainen, C. Lane, R. S. Markiewicz, B. Barbiellini, A. Pulkkinen, J. Sun, K. Pussi, A. Bansil
Published 2020-03-09Version 1
Bi-Sr-Ca-Cu-O superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in these Bi-compounds lies close to an antiferromagnetic phase. Density functional theory calculations based on the strongly-constrained-and-appropriately-normed (SCAN) exchange correlation functional in Bi$_2$Sr$_2$CuO$_6$ and Bi$_2$Sr$_2$CaCu$_2$O$_8$ 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.
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