Ab initio description of the Bi2Sr2CaCu2O8+δ electronic structure

Autor:	Jianwei Sun, Aki Pulkkinen, B. Barbiellini, Katariina Pussi, Johannes Nokelainen, R. S. Markiewicz, Bahadur Singh, Arun Bansil, Christopher Lane
Rok vydání:	2020
Předmět:	Superconductivity Crystallography Materials science Magnetic moment Ferrimagnetism Condensed Matter::Superconductivity Ab initio Antiferromagnetism Condensed Matter::Strongly Correlated Electrons Density functional theory Cuprate Electronic structure
Zdroj:	Physical Review B. 101
ISSN:	2469-9969 2469-9950
DOI:	10.1103/physrevb.101.214523
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5ba5a731a4e0cf07d652cefdcd5898d3 https://doi.org/10.1103/physrevb.101.214523 Zobrazit plný text záznamu