# Ab initio description of the ${\mathrm{Bi}}_{2}{\mathrm{Sr}}_{2}{\mathrm{CaCu}}_{2}{\mathrm{O}}_{8+{\delta}}$ electronic structure

• Nokelainen, Johannes Department of Physics, School of Engineering Science, LUT University, FI-53850 Lappeenranta, Finland
• Lane, Christopher Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA - Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
• Markiewicz, Robert S. Physics Department, Northeastern University, Boston, Massachusetts 02115, USA
26.06.2020
Published in:
• Physical Review B. - 2020, vol. 101, no. 21, p. 214523
English 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 Bi2Sr2CaCu2O8+δ 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.
Faculty
Faculté des sciences et de médecine
Department
Département de Physique
Language
• English
Classification
Physics