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Structural, Electronic, and Magnetic Properties of Small Vanadium Clusters
Author(s) -
Sun Houqian,
Luo YouHua,
Zhao Jijun,
Wang Guanghou
Publication year - 1999
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(199910)215:2<1127::aid-pssb1127>3.0.co;2-m
Subject(s) - condensed matter physics , hamiltonian (control theory) , tight binding , density of states , electronic structure , vanadium , magnetic moment , electron , physics , materials science , quantum mechanics , mathematics , mathematical optimization , metallurgy
Using an empirical many‐body potential and a genetic algorithm, the geometries of small V 3 to V 19 clusters have been optimized. We find that the clusters do not mimic the bulk structure and undergo significant geometrical changes with size. Based on the optimization geometries, the d electronic structure and magnetic properties of V clusters are studied, by using a Hubbard tight‐binding model Hamiltonian in the unrestricted Hartree‐Fock approximation. The calculated average magnetic moments for these clusters are consistent with the upper limits obtained from experiments. The total density of states (TDOS) and the local density of states (LDOS) of d electrons shed light on the evolution of the electronic properties.