Electronic, magnetic properties and correlation effects in the layered quaternary iron oxyselenide Na2Fe2Se2O from first principles
D. V. Suetin, I. R. Shein, A. L. Ivanovskii
TL;DR
This study uses first-principles calculations to explore the electronic and magnetic properties of Na2Fe2Se2O, revealing correlation-driven transitions and a mixed ionic-covalent bonding nature.
Contribution
It provides new insights into the correlation effects and magnetic states of the layered oxyselenide Na2Fe2Se2O using first-principles methods.
Findings
Electron correlations induce a transition to an antiferromagnetic Mott-insulating state.
Na2Fe2Se2O exhibits a mixture of ionic and covalent bonding.
The material can exist in magnetic metallic, half-metallic, or insulating states.
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.
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