中国物理B ›› 1995, Vol. 4 ›› Issue (2): 99-104.doi: 10.1088/1004-423X/4/2/003
白魁昌, 尹国成, 江自应
BAI KUI-CHANG (白魁昌), YIN GUO-CHENG (尹国成), JIANG ZI-YING (江自应)
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.
中图分类号: (M?ssbauer effect; other γ-ray spectroscopy)