Reversible mechanism for spin crossover in transition-metal cyanides

被引：18

作者：

Kabir, Mukul ^{[1
]}

Van Vliet, Krystyn J. ^{[1
]}

机构：

[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

来源：

PHYSICAL REVIEW B | 2012年 / 85卷 / 05期

基金：

美国国家科学基金会;

关键词：

PRUSSIAN BLUE ANALOGS; FINE-STRUCTURE SPECTROSCOPY; PHOTOINDUCED MAGNETIZATION; PHASE-TRANSITIONS; ABSORPTION; DYNAMICS; IRON; CO; LIGAND; FIELD;

D O I：

10.1103/PhysRevB.85.054431

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report the mechanisms for reversible and repeatable spin transition in a Prussian blue analog crystal, KCo[Fe(CN)(6)], derived from first-principles calculations. The forward and reverse transitions are initiated by metal-to-metal charge transfer, followed by the d-electron rearrangement at the Co center. Further, these transitions are strongly correlated with bond lengths within the crystal lattice. Both aspects of this spin crossover are in quantitative agreement with experiments. Moreover, we find that the presence of H2O molecules within this Prussian blue analog crystal is not essential to trigger spin transitions in such materials.

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页数：5

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