Spin localization, magnetic ordering, and electronic properties of strongly correlated Ln 2 O 3 sesquioxides (Ln=La, Ce, Pr, Nd)
| Autor: | El-Kelany, Kh., Ravoux, C., Desmarais, J., Cortona, P., Pan, Y., Tse, J., Erba, A. |
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| Přispěvatelé: | Departimento di Chimica,Università di Torino,Via Giuria 5, 10125 Torino Italy, Comp Chem Lab Chemistry Department, Faculty of science Minia, Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), Institut de Chimie du CNRS (INC)-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS), Department of Geological Science [Saskatoon], University of Saskatchewan [Saskatoon] (U of S), Department of Physics and Engineering Physics [Saskatoon], Dipartimento di Chimica and Centre of Excellence NIS, Università degli studi di Torino (UNITO) |
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: | |
| Zdroj: | Physical Review B: Condensed Matter and Materials Physics (1998-2015) Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2018, 97 (24), ⟨10.1103/PhysRevB.97.245118⟩ |
| ISSN: | 1098-0121 1550-235X |
| DOI: | 10.1103/PhysRevB.97.245118⟩ |
| Popis: | International audience; 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. |
| Databáze: | OpenAIRE |
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