First-principles investigations of the magnetic phase diagram of Gd1xCaxMnO3

Hichem Ben Hamed, Martin Hoffmann, Waheed A. Adeagbo, Arthur Ernst, Wolfram Hergert, Teemu Hynninen, Kalevi Kokko, and Petriina Paturi
Phys. Rev. B 99, 144428 – Published 29 April 2019
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Abstract

We studied the magnetic phase diagram of the rare-earth manganites series Gd1xCaxMnO3 (GCMO) over the full concentration range based on density functional theory. GCMO has been shown to form solid solutions. We take into account this disordered character by adapting special quasi-random structures at different concentration steps. The magnetic phase diagram is mainly described by means of the magnetic exchange interactions between the Mn sites, and Monte Carlo simulations were performed to estimate the corresponding transition temperatures. They agree very well with recent experiments. The hole-doped region x<0.5 shows a strong ferromagnetic ground state, which competes with A-type antiferromagnetism at higher Ca concentrations x>0.6.

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  • Received 22 October 2018
  • Revised 7 February 2019

DOI:https://doi.org/10.1103/PhysRevB.99.144428

©2019 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Hichem Ben Hamed1,*, Martin Hoffmann2,†, Waheed A. Adeagbo1, Arthur Ernst2,3, Wolfram Hergert1, Teemu Hynninen4, Kalevi Kokko5,6, and Petriina Paturi4

  • 1Institute of Physics, Martin Luther University Halle-Wittenberg, Von-Seckendorff-Platz 1, 06120 Halle, Germany
  • 2Institute for Theoretical Physics, Johannes Kepler University Linz, Altenberger Straße 69, 4040 Linz, Austria
  • 3Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle, Germany
  • 4Wihuri Physical Laboratory, Department of Physics and Astronomy, University of Turku, FI-20014 Turku, Finland
  • 5Department of Physics and Astronomy, University of Turku, FIN-20014 Turku, Finland
  • 6Turku University Centre for Materials and Surfaces (MatSurf), FIN-20014 Turku, Finland

  • *hichem.ben-hamed@physik.uni-halle.de
  • martin.hoffmann@jku.at

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Issue

Vol. 99, Iss. 14 — 1 April 2019

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