https://doi.org/10.1140/epjb/s10051-023-00514-1
Regular Article - Solid State and Materials
Electronic structure and microscopic model of Cu
(SeO
)F: a 2-D AFM ladder compound
Aliah University, IIA/27-Newtown, 700156, Kolkata, India
Received:
24
November
2022
Accepted:
25
March
2023
Published online:
9
April
2023
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(SeO)F. 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(SeO)F it can be classified as weakly coupled two-leg spin S=1/2 ladder system.
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