DPG Phi
Verhandlungen
Verhandlungen
DPG

Dresden 2014 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

TT: Fachverband Tiefe Temperaturen

TT 86: Correlated Electrons: Other Materials

TT 86.5: Talk

Thursday, April 3, 2014, 10:30–10:45, BEY 81

The origin of orbital and magnetic order in K2CuF4 — •Guoren Zhang1, Erik Koch2, and Eva Pavarini11Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany — 2German Research School for Simulation Sciences, 52425 Jülich, Germany

In this work, we investigate the origin of magnetic and orbital order in K2CuF4. We first construct Wannier functions from the Bloch states obtained by local-density approximation calculations with the full-potential linearized augmented plane-wave method. Then, by perturbative theory, we calculate magnetic couplings which are in good agreement with experimental results both for the ambient and high pressure structures. To investigate the origin of orbital order, we perform calculations with local-density approximation+dynamical mean-field theory method. We discuss the roles of crystal-field[1], superexchange and the charge-transfer effects[2] on the orbital ordering.

[1] K. I. Kugel and D. I. Khomskii, Zh. Eksp. Teor. Fiz. 64, 1429 (1973) [Sov. Phys. JETP 37, 725 (1973)].

[2] M.V. Mostovoy and D. I. Khomskii, Phys. Rev. Lett. 92, 167201 (2004).

100% | Mobile Layout | Deutsche Version | Contact/Imprint/Privacy
DPG-Physik > DPG-Verhandlungen > 2014 > Dresden