| CALCULATION ON A CLUSTER MODEL FOR THE ELECTRONIC CHARGE DENSITY AT NUCLEAR SITE AND THE ELECTRONIC STRUCTURE PARAMETERS OF α IRON |
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| 引用本文： | 白魁昌,尹国成,江自应.CALCULATION ON A CLUSTER MODEL FOR THE ELECTRONIC CHARGE DENSITY AT NUCLEAR SITE AND THE ELECTRONIC STRUCTURE PARAMETERS OF α IRON[J].中国物理 B,1995,4(2):99-104. |
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| 作者姓名： | 白魁昌 尹国成 江自应 |
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| 作者单位： | Testing Center, Northeastern Uuiversity, Shenyang 110006, China;Testing Center, Northeastern Uuiversity, Shenyang 110006, China;Testing Center, Northeastern Uuiversity, Shenyang 110006, China |
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| 摘 要： | In order to investigate the M6ssbauer isomer shifts and its related electronic charge densities for some substances, the electronic charge density at nuclear site of a iron have been computed for an octahedral cluster Fe6 with SCF MS-Xα 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 α iron have also been calculated and discussed.
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