Electronic structure and superconductivity of rare-earth pnictides

•LDA + +U calculations were performed on RFePO compounds.•The electronic structure are presented and discussed.•The superconducting state is studied via Fermi surfaces.•The Hubbard potential effect has been shown on various properties. In this work, we have studied the electronic structure of iron-b...

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Published inPhysica. C, Superconductivity Vol. 566; p. 1353542
Main Authors Dine, Kh, Abbaoui, S., Dahani, A., Zaoui, A., Kacimi, S., Kadiri, A., Boukortt, A.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 15.11.2019
Elsevier BV
Subjects
Band structure
Band structures
Banded structure
DFT + +U
Electronic properties
Electronic structure
Fe-pnictides
Fermi surfaces
First principles
Gadolinium
Group 5A compounds
Iron
Mathematical analysis
Rare earth elements
Superconductivity
Superconductors
Band structures
DFT + +U
Fermi surfaces
Fe-pnictides
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Summary:•LDA + +U calculations were performed on RFePO compounds.•The electronic structure are presented and discussed.•The superconducting state is studied via Fermi surfaces.•The Hubbard potential effect has been shown on various properties. In this work, we have studied the electronic structure of iron-based superconductors LnFePO (Ln = =La, Pr, Nd, Sm and Gd) and their non-superconducting analogue CeFePO using a first principles method through the band structure calculations. Fe 3d electronic bands are at the origin of the fascinating electronic properties of these materials. The height of the pnictogen hPn and the bond angle Fe-Pn-Fe have been calculated and discussed. We have shown that the behavior of Fe-dz2 and Fe-dxy orbitals under the effect of the rare earth element variation is responsible for the increase of the critical temperature in these systems.
ISSN:0921-4534
1873-2143
DOI:10.1016/j.physc.2019.1353542