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
Rok vydání:	2004
Předmět:	Bulk modulus Materials science Valence (chemistry) Transition metal Condensed matter physics Ab initio quantum chemistry methods Density of states Ab initio Charge density Statistical and Nonlinear Physics Electron Condensed Matter Physics Molecular physics
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
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3ae66f03dc6231aebc2aaf502fb665a3 https://doi.org/10.1142/s0217984904006895 Zobrazit plný text záznamu