中国物理B ›› 1995, Vol. 4 ›› Issue (2): 99-104.doi: 10.1088/1004-423X/4/2/003

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CALCULATION ON A CLUSTER MODEL FOR THE ELECTRONIC CHARGE DENSITY AT NUCLEAR SITE AND THE ELECTRONIC STRUCTURE PARAMETERS OF α IRON

白魁昌, 尹国成, 江自应   

  1. Testing Center, Northeastern Uuiversity, Shenyang 110006, China
  • 收稿日期:1994-01-22 出版日期:1995-02-20 发布日期:1995-02-20

CALCULATION ON A CLUSTER MODEL FOR THE ELECTRONIC CHARGE DENSITY AT NUCLEAR SITE AND THE ELECTRONIC STRUCTURE PARAMETERS OF $\alpha$ IRON

BAI KUI-CHANG (白魁昌), YIN GUO-CHENG (尹国成), JIANG ZI-YING (江自应)   

  1. Testing Center, Northeastern Uuiversity, Shenyang 110006, China
  • Received:1994-01-22 Online:1995-02-20 Published:1995-02-20

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摘要： 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 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.

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.

中图分类号:  (M?ssbauer effect; other γ-ray spectroscopy)

  • 76.80.+y
71.20.Be (Transition metals and alloys) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)