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Spin polarized density functional theory calculations of the electronic structure and magnetism of the 112 type iron pnictide compound [Formula: see text]

Using density-functional theory, we investigate the electronic, magnetic, and hyperfine-interaction properties of the 112-type iron-pnictide compound [Formula: see text] , which is isostructural to the high-temperature iron-based superconductor [Formula: see text] . We show that the band structure o...

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Autores principales: Nejadsattari, Farshad, Stadnik, Zbigniew M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8187369/
https://www.ncbi.nlm.nih.gov/pubmed/34103570
http://dx.doi.org/10.1038/s41598-021-91301-4
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author Nejadsattari, Farshad
Stadnik, Zbigniew M.
author_facet Nejadsattari, Farshad
Stadnik, Zbigniew M.
author_sort Nejadsattari, Farshad
collection PubMed
description Using density-functional theory, we investigate the electronic, magnetic, and hyperfine-interaction properties of the 112-type iron-pnictide compound [Formula: see text] , which is isostructural to the high-temperature iron-based superconductor [Formula: see text] . We show that the band structure of [Formula: see text] is similar to that of the 112-type compounds’ family, with hole-like and electron-like bands at the Brillouin-zone center and corners, respectively. We demonstrate that the bands near the Fermi level originate mainly from the Fe atoms. The presence of a mixture of ionic and covalent bonding is predicted from the charge-density and atom-resolved density-of-states calculations. There is good agreement between the calculated hyperfine-interaction parameters with those obtained from the [Formula: see text] Fe and [Formula: see text] Eu Mössbauer measurements. The spatial distribution of atoms in [Formula: see text] leads to an in-plane 2D magnetism. Moreover, ab-initio calculations predict the compound’s magnetic moment and the magnetic moments of each constituent atom. Also, the density of states profile provides insight into the relative magnitude of these moments. Electronic structure calculations and Fermi surface topology reveal various physical and chemical properties of [Formula: see text] . Valence electron density maps indicate the co-existence of a wide range of chemical bonds in this system, and based on structural properties, the transport characteristics are deduced and discussed. A thorough analysis of the atomic structure of [Formula: see text] and its role in the bond formation is presented.
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spelling pubmed-81873692021-06-09 Spin polarized density functional theory calculations of the electronic structure and magnetism of the 112 type iron pnictide compound [Formula: see text] Nejadsattari, Farshad Stadnik, Zbigniew M. Sci Rep Article Using density-functional theory, we investigate the electronic, magnetic, and hyperfine-interaction properties of the 112-type iron-pnictide compound [Formula: see text] , which is isostructural to the high-temperature iron-based superconductor [Formula: see text] . We show that the band structure of [Formula: see text] is similar to that of the 112-type compounds’ family, with hole-like and electron-like bands at the Brillouin-zone center and corners, respectively. We demonstrate that the bands near the Fermi level originate mainly from the Fe atoms. The presence of a mixture of ionic and covalent bonding is predicted from the charge-density and atom-resolved density-of-states calculations. There is good agreement between the calculated hyperfine-interaction parameters with those obtained from the [Formula: see text] Fe and [Formula: see text] Eu Mössbauer measurements. The spatial distribution of atoms in [Formula: see text] leads to an in-plane 2D magnetism. Moreover, ab-initio calculations predict the compound’s magnetic moment and the magnetic moments of each constituent atom. Also, the density of states profile provides insight into the relative magnitude of these moments. Electronic structure calculations and Fermi surface topology reveal various physical and chemical properties of [Formula: see text] . Valence electron density maps indicate the co-existence of a wide range of chemical bonds in this system, and based on structural properties, the transport characteristics are deduced and discussed. A thorough analysis of the atomic structure of [Formula: see text] and its role in the bond formation is presented. Nature Publishing Group UK 2021-06-08 /pmc/articles/PMC8187369/ /pubmed/34103570 http://dx.doi.org/10.1038/s41598-021-91301-4 Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Nejadsattari, Farshad
Stadnik, Zbigniew M.
Spin polarized density functional theory calculations of the electronic structure and magnetism of the 112 type iron pnictide compound [Formula: see text]
title Spin polarized density functional theory calculations of the electronic structure and magnetism of the 112 type iron pnictide compound [Formula: see text]
title_full Spin polarized density functional theory calculations of the electronic structure and magnetism of the 112 type iron pnictide compound [Formula: see text]
title_fullStr Spin polarized density functional theory calculations of the electronic structure and magnetism of the 112 type iron pnictide compound [Formula: see text]
title_full_unstemmed Spin polarized density functional theory calculations of the electronic structure and magnetism of the 112 type iron pnictide compound [Formula: see text]
title_short Spin polarized density functional theory calculations of the electronic structure and magnetism of the 112 type iron pnictide compound [Formula: see text]
title_sort spin polarized density functional theory calculations of the electronic structure and magnetism of the 112 type iron pnictide compound [formula: see text]
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8187369/
https://www.ncbi.nlm.nih.gov/pubmed/34103570
http://dx.doi.org/10.1038/s41598-021-91301-4
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