Abstract
Electronic structure calculations based on density functional theory were performed for solids and large molecules. The solids were represented by clusters of 60–100 atoms embedded in the potential of the external crystal. Magnetic moments and Mössbauer hyperfine parameters were derived.
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Guenzburger, D., Ellis, D. & Zeng, Z. First‐principles calculations of Mössbauer hyperfine parameters for solids and large molecules. Hyperfine Interactions 113, 25–36 (1998). https://doi.org/10.1023/A:1012603111786
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DOI: https://doi.org/10.1023/A:1012603111786