Issue 14, 2009

Prediction of half-metallic conductivity in Prussian Blue derivatives

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

Article information

Article type
Paper
Submitted
07 Aug 2008
Accepted
12 Dec 2008
First published
11 Feb 2009

J. Mater. Chem., 2009,19, 2032-2036

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

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