Physics – Condensed Matter – Materials Science
Scientific paper
2007-11-29
Physics
Condensed Matter
Materials Science
To appear in PRB
Scientific paper
10.1103/PhysRevB.77.045408
Theoretical studies on the geometry, electronic structure and spin multiplicity of Sc, Ti and V doped Na$_n$ (n = 4, 5, 6) clusters have been carried out within a gradient corrected density functional approach. Two complementary approaches including all-electron calculations on free clusters, and supercell calculations using planewave pseudopotential and projector augmented wave formalisms have been carried out. It is shown that spin magnetic moments of the transition metal atoms, the magnitude of host polarization, and the sign of the host polarization all change with the number of alkali atoms. In particular the transition metal atoms are shown to attain spin moments that are higher than their atomic values. The role of hybridization between the transition atom d-states and the alkali $sp$-states is highlighted to account for the evolutions in the spin moments and host polarization.
Khanna Shiv N.
Pradhan Kalpataru
Reveles Ulises J.
Sen Prasenjit
No associations
LandOfFree
First principles study of Sc, Ti and V doped Na$_n$(n =4, 5, 6) clusters: Enhanced magnetic moments does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with First principles study of Sc, Ti and V doped Na$_n$(n =4, 5, 6) clusters: Enhanced magnetic moments, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First principles study of Sc, Ti and V doped Na$_n$(n =4, 5, 6) clusters: Enhanced magnetic moments will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-45676