Abstract In order to investigate the M$\ddot{o}$ssbauer isomer shifts and its related electronic charge densities for some substances, the electronic charge density at nuclear site of $\alpha$ iron have been computed for an octahedral cluster Fe6 with SCF MS-X$\alpha$ method. Some other electronic structure parameters of the cluster have also been obtained, such as the orbital energy distri- bution, the electron density of states, the Fermi level and various kinds of electron energies, etc. The cohesive energy of $\alpha$ iron have also been calculated and discussed.
Received: 22 January 1994
Accepted manuscript online:
(Density functional theory, local density approximation, gradient and other corrections)
Cite this article:
BAI KUI-CHANG (白魁昌), YIN GUO-CHENG (尹国成), JIANG ZI-YING (江自应) CALCULATION ON A CLUSTER MODEL FOR THE ELECTRONIC CHARGE DENSITY AT NUCLEAR SITE AND THE ELECTRONIC STRUCTURE PARAMETERS OF $\alpha$ IRON 1995 Acta Physica Sinica (Overseas Edition) 4 99
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