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Electronic structure and microscopic model of Cu\(_{2}\)(SeO\(_{3}\))F\(_{2}\): a 2-D AFM ladder compound

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Abstract

We present first-principles density functional theory (DFT) calculations within the generalized gradient approximation for the exchange-correlation functional to gain microscopic understanding, electronic and magnetic properties of Cu\(_{2}\)(SeO\(_{3}\))F\(_{2}\). We discuss explicitly the electronic and magnetic properties by means of density of states, band structure, magnetic moments at different sites, nature of the exchange paths and estimation of magnetic exchange interactions etc. Focusing on the calculated magnetic interactions and electronic structure of Cu\(_{2}\)(SeO\(_{3}\))F\(_{2}\) it can be classified as weakly coupled two-leg spin S=1/2 ladder system.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: First of all, this is a purely computational work, and all the data (processed) related to this work is already provided in the form of figures and tables within this article. Only raw data are kept with the authors. Because of this, we chose this option of no data/data will not be deposited while submitting the manuscript.

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Acknowledgements

We are grateful to the authority of Aliah University for purchase and installation super-computer in the Department of Physics. We also heartily acknowledge the support of the WBDST through Grants No. 463 (Sanc.) / ST/ P / S & T / 16 G-5 / 2018 dated 14.03.2019.

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Authors and Affiliations

  1. Aliah University, IIA/27-Newtown, Kolkata, 700156, India

    Asif Iqbal & Badiur Rahaman

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  1. Asif Iqbal
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  2. Badiur Rahaman
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Contributions

BR is responsible for direction, data analysis and wrote the manuscript. AI has performed the first principle calculation using LMTO, VASP and magnetic properties of this system using VASP. AI has also performed the structural analysis.

Corresponding author

Correspondence to Badiur Rahaman.

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Iqbal, A., Rahaman, B. Electronic structure and microscopic model of Cu\(_{2}\)(SeO\(_{3}\))F\(_{2}\): a 2-D AFM ladder compound. Eur. Phys. J. B 96, 46 (2023). https://doi.org/10.1140/epjb/s10051-023-00514-1

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