Regensburg 2025 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 34: Superconductivity: Theory
TT 34.7: Vortrag
Mittwoch, 19. März 2025, 16:30–16:45, H36
Towards an ab initio theory of high-temperature superconductors: a study of multilayer cuprates. — •Benjamin Bacq-Labreuil1,2, Benjamin Lacasse1, André-Marie Tremblay1, David Sénéchal1, and Kristjan Haule3 — 1Institut quantique, Université de Sherbrooke, Canada — 2IPCMS, Université de Strasbourg, France — 3Center for Materials Theory, Rutgers University, USA
Significant progress towards a theory of high-temperature superconductivity in cuprates has been achieved via the study of effective models. Yet, material-specific predictions for high-temperature superconductors, while essential for constructing a comprehensive theory, remain out of reach. By combining cluster dynamical mean-field theory and density functional theory in a charge-self-consistent manner, here we show that the goal of material-specific predictions for high-temperature superconductors from first principles is within reach. We demonstrate the capabilities of our approach by performing an in-depth study of two representatives (Ca(1+n)CunO2nCl2 and HgBa2Ca(n−1)CunO(2n+2)) of the still mysterious multilayer cuprates. We shed light on the microscopic origin of many salient features of multilayer cuprates, in particular the n-dependence of their superconducting properties. Our work establishes a framework for comprehensive studies of high-temperature superconducting cuprates, enables detailed comparisons with experiment, and, through its ab initio settings, unlocks opportunities for theoretical material design of high-temperature superconductors.
Keywords: Density functional theory; Dynamical Mean-field Theory; High-temperature superconductors; Strongly correlated systems; Multilayer cuprates