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- W2381616722 abstract "The calculations of total energy, energy band structure, electronic density of states and Mulliken population of LaNi_5 were performed by adopting the method of total energy combined with ultra-soft Pseudopotential technology. The change of the electronic structure in the formation of LaNi_5 was analyzed according to the calculations. The results show that the Fermi level shifts toward the position between those of La and Ni. Ni 3d electrons mainly contribute to the states of density at Fermi level. The electronic structure of conduction band near Fermi level is changed markedly, especially for Ni. In alloys, electron transfer exists between La and Ni, thus weakly bond is formed with partly of ionicity. The stability of La increases and that of Ni decreases in LaNi_5 compared with the pure metal. The theoretical formation heat of LaNi_5 is obtained and accords well with the experimental value." @default.
- W2381616722 created "2016-06-24" @default.
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- W2381616722 date "2004-01-01" @default.
- W2381616722 modified "2023-09-26" @default.
- W2381616722 title "Electronic structure of LaNi_5" @default.
- W2381616722 hasPublicationYear "2004" @default.
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