The structure and bonding of Ni3Sn
2002 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, Vol. 340, no 02-jan, 167-172 p.Article in journal (Refereed) Published
The electronic structure of Ni3Sn was calculated at ab initio levels for the crystal structure of the low-temperature modification of Ni3Sn refined upon data of single-crystal X-ray diffractometry (P6(3)/mmc, a=5.2950(7), c=4.247(1) Angstrom R=0.0288). The calculations were made with the use of fixed Gaussian (CRYSTAL98 software) and energy-dependent (Stuttgart TB-LMTO-ASA software) basis sets. Difference electron charge density maps were analysed and compared with that of a hypothetical hcp Ni in order to understand bonding in Ni3Sn. It was found that bonding in Ni3Sn has multicentre character with Ni-Sn interaction stronger than Ni-Ni one.
Place, publisher, year, edition, pages
2002. Vol. 340, no 02-jan, 167-172 p.
transition metal compound, crystal structure, electronic band structure, X-ray diffraction, electronic-structure, elements, pseudopotentials, intermetallics, space
IdentifiersURN: urn:nbn:se:kth:diva-21617ISI: 000176206700029OAI: oai:DiVA.org:kth-21617DiVA: diva2:340315
QC 201005252010-08-102010-08-10Bibliographically approved