AB INITIO CALCULATION OF THE ELECTRONIC AND MECHANICAL PROPERTIES OF TRANSITION METALS AND THEIR NITRIDES
Autor: | Cheng-Bin Li, Ming-Kai Li, Xiang-Jun Fan, Fu-Qing Liu |
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Rok vydání: | 2004 |
Předmět: | |
Zdroj: | Modern Physics Letters B. 18:281-289 |
ISSN: | 1793-6640 0217-9849 |
Popis: | The results of ab initio calculations of the bulk moduli (B0) and related structural and electronic properties of selected transition metals and their nitrides are presented. There is a correlation between B0 and valence charge density. B0 does not vary monotonically with the addition of d electrons. Charge density and density of states (DOS) plots enable us to explain it. |
Databáze: | OpenAIRE |
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