Citation
Sr. Nishitani et al., Madelung energy of metal-metalloid compounds, COMP MAT SC, 14(1-4), 1999, pp. 62-66
Citations number
10
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
COMPUTATIONAL MATERIALS SCIENCE
ISSN journal
09270256
→ ACNP
Volume
14
Issue
1-4
Year of publication
1999
Pages
62 - 66
Database
ISI
SICI code
0927-0256(199902)14:1-4<62:MEOMC>2.0.ZU;2-M
Abstract
Using the formula including charge transfers on sites, the binding energy c
all be described by the sum of the short-range energy, the on-site charge t
ransfer energy and the long-range electrostatic energy. For discussing the
'ionic' contributions on the binding energy, Madelung energies are calculat
ed for the complex compounds of 3d transition metal (M) and metalloid (B,Si
) of MB2, MSi2 and MSi and are compared to the heat of formation. (C) 1999
Elsevier Science B.V. All rights reserved.