Electronic, magnetic and optical properties of Srn+1IrnO3n+1 (n=1, 2, and infinity)

  • Peitao Liu (Vortragende*r)

Aktivität: VorträgeVortragAndere


We study the electronic, optical and magnetic properties of the Ruddlesden-Popper series Srn+1IrnO3n+1 (n=1, 2, and infinity) by means of relativistic density functional theory including an on-site Hubbard U correction and non-collinear magnetic constraints. By investigating the evolution of the orbital and spin properties as a function of U, spin-orbit coupling (SOC) strength, and n we have constructed detailed phase diagrams of the metal-insulator transition which provide clear evidence for the crucial role played by SOC and U in establishing a relativistic Mott-Hubbard insulating state in the n=1 and 2 compounds. To quantify the degree of electronic correlation we have evaluated the Hubbard U and exchange J for all three iridates by using the constrained random phase approximation. The optical spectra computed within a model Bethe-Salpeter scheme describe well the experimentally found double peak structure in n=1 and n=2 compounds. We compute the isotropic, single-site anisotropy and Dzyaloshinskii-Moriya (DM) coupling parameters for Sr2IrO4, and clarify that the origin of the observed canted magnetic state arises from the competition between isotropic exchange and DM interactions. Finally we explain the transition between the n=1 canted to the n=2 c-collinear state, as due to the strong inter-bilayer coupling in the n=2 phase. (arXiv:1503.06753).
Zeitraum8 Sep. 2015
EreignistitelPsi-K 2015 Conference
OrtDonostia/San Sebastian, SpanienAuf Karte anzeigen