Role of relativistic effects in the electronic structure and chemical bond of lead hexacyanoferrate
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The electronic structure of a large fragment of the Pb2Fe(CN)6 crystal lattice with the trigonal structure is studied in the framework of a fully relativistic discrete variational cluster method. On the basis of comparing the results obtained with the data of previous non-relativistic calculations we have considered the relativistic effects on the electronic energy spectrum, the charge density distribution, and Pb-N, N-C, and C-Fe chemical bonding.
Keywordscluster calculation relativistic effects lead hexacyanoferrate
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