Jump to main content
Jump to site search

Issue 14, 2009
Previous Article Next Article

Prediction of half-metallic conductivity in Prussian Blue derivatives

Author affiliations

Abstract

Half-metallicity and spin-crossover behavior are predicted for two well-defined Prussian Blue (PB) analogues using periodic density functional calculations with GGA + U and hybrid exhange-correlation potentials. Fully oxidized PB possesses a narrow spin-polarized band through which it should be possible to control the spin conduction by oxidative/reductive doping. Fully reduced PB is also a half-metal in its high-spin phase and exhibits an Fe2+ spin-crossover. A simple model is used to rationalize the electronic properties of these systems which may have potential applications in spintronics.

Graphical abstract: Prediction of half-metallic conductivity in Prussian Blue derivatives

Back to tab navigation

Publication details

The article was received on 07 Aug 2008, accepted on 12 Dec 2008 and first published on 11 Feb 2009


Article type: Paper
DOI: 10.1039/B813788A
Citation: J. Mater. Chem., 2009,19, 2032-2036
  •   Request permissions

    Prediction of half-metallic conductivity in Prussian Blue derivatives

    J. C. Wojdeł, I. D. P. R. Moreira, S. T. Bromley and F. Illas, J. Mater. Chem., 2009, 19, 2032
    DOI: 10.1039/B813788A

Search articles by author

Spotlight

Advertisements