Charge Transfer in Al-Ni alloys: a Spin Selective Study

Zs Kovács, L. Kövér, H. Adachi

Research output: Chapter in Book/Report/Conference proceedingChapter

4 Citations (Scopus)

Abstract

Abstract: Charge transfer between the constituent atoms is thought to be important for the stability of crystal structures. In our previous work [1] the transferred charge in the case of Al 3 Ni and AlNi 3 was estimated from Auger parameter measurements. In the present study, performing non relativistic spin-restricted and spin-unrestricted DVX α molecular orbital calculations of model cluster we obtain more detailed information on the particular orbitals involved in the charge transfer processes.

Original languageEnglish
Title of host publicationAdvances in Quantum Chemistry
PublisherAcademic Press Inc.
Pages421-431
Number of pages11
EditionC
DOIs
Publication statusPublished - 1998

Publication series

NameAdvances in Quantum Chemistry
NumberC
Volume29
ISSN (Print)0065-3276

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Kovács, Z., Kövér, L., & Adachi, H. (1998). Charge Transfer in Al-Ni alloys: a Spin Selective Study. In Advances in Quantum Chemistry (C ed., pp. 421-431). (Advances in Quantum Chemistry; Vol. 29, No. C). Academic Press Inc.. https://doi.org/10.1016/S0065-3276(08)60281-6