Dresden 2014 – wissenschaftliches Programm

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DF: Fachverband Dielektrische Festkörper

DF 15: Multiferroics II (Joint Session with MA, DS, KR, TT)

DF 15.11: Vortrag

Mittwoch, 2. April 2014, 12:15–12:30, HSZ 04

Hybrid-functional study of the structural, magnetic and electronic properties of rare-earth nickelates — •Konstantin Z. Rushchanskii, Stefan Blügel, and Marjana Ležaić — Peter Grünberg Institut, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

Rare-earth nickelates (ReNiO₃) are very promising functional perovskite crystalline materials, exhibiting metal-insulator (MI) transition, which can be continuously controlled by composition, bi-axial strain and(or) electric field. Unfortunately, conventional ab initio DFT+U results fail to reproduce their magnetic ground state as well as the effect of epitaxial strain on MI transition temperature. We present results of our comprehensive study of structural, magnetic and electronic properties of bulk ReNiO₃ (Re=Y, Gd, Eu, Sm, Nd and Pr) and strained SmNiO₃ films [1], performed with HSE06 functional. We show correlation between MI transition temperature and structural parameters of bulk and films, which nicely fits known experimental data. We also analyze the difference in the electronic structure obtained in DFT+U and with the hybrid functional and their influence on the resulting magnetic ordering in the ground state.

We acknowledge the support by Helmholtz Young Investigators Group Programme VH-NG-409, JSC and JARA-HPC.

[1] F.Y. Bruno, K.Z. Rushchanskii, S. Valencia, Y. Dumont, C. Carrétéro, E. Jacquet, R. Abrudan, S. Blügel, M. Ležaić, M. Bibes, and A. Barthélémy, Phys. Rev. B 88, 195108 (2013).