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Prediction of magnetic crystals assembled by unique prismatic Fe@In8 clusters
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DOI：10.1016/j.comptc.2026.115851.png)
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Abstract
En 中文
• A layered Fe-In-K compound featuring Fe@In8 polyhedral units is investigated. • Two structural configurations (α and β) are examined by DFT calculations. • GGA + U calculations reveal distinct magnetic moments associated with Fe sites. • Spin-resolved DOS shows Fe 3d states dominating near the Fermi level. • Bonding characteristics are analyzed using Bader charge and ICOHP methods.
Keywords:
Fe@In8 clusters
magnetic moments
DFT calculations
spin-resolved DOS
bonding characteristics
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771
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