Dresden 2014 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

TT: Fachverband Tiefe Temperaturen

TT 8: Correlated Electrons: Spin Systems and Itinerant Magnets - Frustrated Magnets I

TT 8.8: Vortrag

Montag, 31. März 2014, 11:30–11:45, HSZ 304

Theoretical investigation of isoelectronic Li doping in sodium iridate (Na_1−xLi_x)₂IrO₃ — •Michaela Altmeyer¹, S. Manni², S. K. Choi³, I. I. Mazin⁴, R. Coldea³, Harald O. Jeschke¹, Roser Valenti¹, and P. Gegenwart² — ¹Institut für Theoretische Physik, Goethe-Universität Frankfurt, 60438 Frankfurt am Main, Germany — ²I. Physikalisches Institut, Georg-August-Universität Göttingen, D-37077, Göttingen, Germany — ³Clarendon Laboratory, University of Oxford, Parks Road, Oxford OX1 3PU, United Kingdom — ⁴Code 6393, Naval Research Laboratory, Washington, DC 20375, USA

In the recent years honeycomb iridates have been intensively debated as promising candidates for the realization of the Heisenberg-Kitaev-model. Due to the different magnetic ground states of Na₂IrO₃ and Li₂IrO₃ (zigzag for the former and possibly incommensurate for the latter), it is interesting to investigate the series (Na_1−xLi_x)₂IrO₃. Synthesis of the Li doped Na₂IrO₃ was successful at least up to 20% Li, but there are indications of phase separation at higher concentrations. We investigated the (Na_1−xLi_x)₂IrO₃ series by full relaxation within density functional theory (DFT). At each doping level, we investigated all possible Na/Li distributions in a supercell containing four formula units and found the substitution of Na by Li in the honeycomb plane Ir₂Na to be most stable for small dopings in the area 0<x<=0.25. Total energies yield a tendency for phase separation above a doping level of x=0.25 in agreement with experiment.