Spin localization, magnetic ordering, and electronic properties of strongly correlated Ln2O3 sesquioxides (Ln=La, Ce, Pr, Nd)

Kh. E. El-Kelany, C. Ravoux, J. K. Desmarais, P. Cortona, Y. Pan, J. S. Tse, and A. Erba
Phys. Rev. B 97, 245118 – Published 12 June 2018
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Abstract

Lanthanide sesquioxides are strongly correlated materials characterized by highly localized unpaired electrons in the f band. Theoretical descriptions based on standard density functional theory (DFT) formulations are known to be unable to correctly describe their peculiar electronic and magnetic features. In this study, electronic and magnetic properties of the first four lanthanide sesquioxides in the series are characterized through a reliable description of spin localization as ensured by hybrid functionals of the DFT, which include a fraction of nonlocal Fock exchange. Because of the high localization of the f electrons, multiple metastable electronic configurations are possible for their ground state depending on the specific partial occupation of the f orbitals: the most stable configuration is here found and characterized for all systems. Magnetic ordering is explicitly investigated, and the higher stability of an antiferromagnetic configuration with respect to the ferromagnetic one is predicted. The critical role of the fraction of exchange on the description of their electronic properties (notably, on spin localization and on the electronic band gap) is addressed. In particular, a recently proposed theoretical approach based on a self-consistent definition—through the material dielectric response—of the optimal fraction of exchange in hybrid functionals is applied to these strongly correlated materials.

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  • Received 22 March 2018

DOI:https://doi.org/10.1103/PhysRevB.97.245118

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Kh. E. El-Kelany1,2, C. Ravoux1,3, J. K. Desmarais1,4,5, P. Cortona3, Y. Pan4, J. S. Tse5, and A. Erba1,*

  • 1Dipartimento di Chimica, Università di Torino, Via Giuria 5, 10125 Torino, Italy
  • 2CompChem Lab, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt
  • 3Laboratoire Structure Propriétés et Modélisation des Solides (SPMS), CentraleSupélec, Bâtiment G. Eiffel, 3 rue Joliot Curie 91190 Gif-sur-Yvette, France
  • 4Department of Geological Sciences, University of Saskatchewan, Saskatoon, Canada, SK S7N 5E2
  • 5Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Canada, SK S7N 5E2

  • *alessandro.erba@unito.it

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Issue

Vol. 97, Iss. 24 — 15 June 2018

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