Insights on spin polarization through the spin density source function.

ABSTRACT: Understanding how spin information is transmitted from paramagnetic to non-magnetic centers is crucial in advanced materials research and calls for novel interpretive tools. Herein, we show that the spin density at a point may be seen as determined by a local source function for such density, operating at all other points of space. Integration of the local source over Bader's quantum atoms measures their contribution in determining the spin polarization at any system's location. Each contribution may be then conveniently decomposed in a magnetic term due to the magnetic natural orbital(s) density and in a reaction or relaxation term due to the remaining orbitals density. A simple test case, 3B1 water, is chosen to exemplify whether an atom or group of atoms concur or oppose the paramagneti

SUBMITTER: Gatti C 

PROVIDER: S-EPMC5707457 | biostudies-literature | 2015 Jul

REPOSITORIES: biostudies-literature