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Magnetochemistry 2016, 2(1), 14; doi:10.3390/magnetochemistry2010014

Periodic Density Functional Calculations in Order to Assess the Cooperativity of the Spin Transition in Fe(phen)2(NCS)2

Institut für Physik, Universität zu Lübeck, Ratzeburger Allee 160, 23562 Lübeck, Germany
Academic Editors: Guillem Aromí and José Antonio Real
Received: 17 January 2016 / Revised: 7 February 2016 / Accepted: 15 February 2016 / Published: 2 March 2016
(This article belongs to the Special Issue Spin Crossover (SCO) Research)
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Abstract

Periodic density functional calculations combined with the Hubbard model (DFT+U) have been performed for the archetype spin crossover complex Fe(phen) 2 (NCS) 2 with phen = 1,2-phenanthroline. The relative energies of the 16 different configurations of two possible spin states for each of the four molecules in the unit cell have been calculated in order to determine from first principles the phenomenological interaction parameter Γ of the Slichter-Drickamer model. These kind of calculations may help to predict important spin crossover characteristics like the abruptness or hysteresis of the transition. View Full-Text
Keywords: spin crossover; density functional calculations; Hubbard model; solid state; Slichter-Drickamer model; 71.15.Mb; 75.30.Wx spin crossover; density functional calculations; Hubbard model; solid state; Slichter-Drickamer model; 71.15.Mb; 75.30.Wx
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Paulsen, H. Periodic Density Functional Calculations in Order to Assess the Cooperativity of the Spin Transition in Fe(phen)2(NCS)2. Magnetochemistry 2016, 2, 14.

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