Electronic, magnetic properties and correlation effects in the layered quaternary iron oxyselenide Na2Fe2Se2O from first principles

2012/06/27 by Д.В. Суетин, D. V. Suetin, I. R. Shein +2 · 5 citations
Chemistry · Materials Science · Physics and Astronomy · #2D Materials and Applications #Anisotropy #Antiferromagnetism #Chemistry #Condensed matter physics #Covalent bond #Crystal Structures and Properties #Electron #Electronic correlation #Electronic structure #Ion #Ionic bonding #Iron-based superconductors research #Materials science #Metal #Metallurgy #Physics #Transition metal #cond-mat.mtrl-sci

paper · pdf · doi:10.1016/j.ssc.2012.07.017

published in Solid State Communications 152(21), 1969-1972 (Elsevier BV) · 12 pages, 3 figures

arxiv created 2012/06/27 · openalex publication_date 2012/07/27 · arxiv updated 2015/06/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

By means of the first-principle calculations, we have investigated electronic, magnetic properties and correlation effects for the newly discovered layered oxyselenide Na2Fe2Se2O. Our results reveal that the electron correlations in the Fe 3d bands promote a transition of Na2Fe2Se2O from magnetic metallic or half-metallic states to the antiferromagnetic Mott-insulating state. In addition, the bonding picture in Na2Fe2Se2O is described as an anisotropic mixture of ionic and covalent contributions.

Citations

• Band Narrowing and Mott Localization in Iron OxychalcogenidesLa2O2Fe2O(Se,S)2
• Generalized Gradient Approximation Made Simple
• The puzzle of high temperature superconductivity in layered iron pnictides and chalcogenides
• Electronic structure, spin state, and magnetism of the square-lattice Mott insulatorLa2Co2Se2O3from first principles