CMS-TR-20090921 | Technical Report | Centre for Modeling and Simulation

Technical Report CMS-TR-20090921

Title	Electronic structure and magnetic properties of Ni_3nAl_n clusters
Author/s	Vaishali Shah Institute of Bioinformatics and Biotechnology, Savitribai Phule Pune University, Pune 411 007, India D. G. Kanhere Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India and Department of Physics, Savitribai Phule Pune University, Pune 411 007, India
Abstract	The equilibrium structure, electronic, and magnetic properties of Ni_3nAl_n, (n=1, 8) clusters are investigated using ab initio total-energy calculations based on density functional theory. Asymmetric and amorphous structures are observed for n>1 clusters, in contrast with the earlier work reported based on Gupta potentials; where, clusters with Ni₃Al compositions were found to be symmetric. Magnetic moment per atom in these clusters is significantly enhanced with respect to the bulk. The distribution of magnetic charge on Ni and Al atoms is highly inhomogeneous and depends on their number of Al and Ni neighbors. The Al atoms quench the magnetic moments of Ni_3nAl_n clusters when compared with the magnetic moments of pure Ni clusters. The analysis of the charge density shows a net transfer of charge from s-type orbital of Ni to p-type orbital of Al. The density of states exhibits features like Heusler alloys. The implications of this on the conductance in such clusters are discussed.
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Citing This Document	Vaishali Shah, and D. G. Kanhere. , Electronic structure and magnetic properties of Ni_3nAl_n clusters . Technical Report CMS-TR-20090921 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2009); available at http://cms.unipune.ac.in/reports/.
Notes, Published Reference, Etc.	Published as Physical Review B 80, 125419 (2009)
Contact	vaishali AT unipune.ac.in kanhere AT unipune.ac.in
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