First principles calculation of a large variation in dielectric tensor through the spin crossover in the CsFe[Cr(CN)6] Prussian blue analogue

Journal of Chemical Physics

Volumn 140, Issue 14, 2014, Pages

  Middlemiss, Derek S ^a   Deeth, Robert J ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CESIUM; CRYSTAL LATTICES; CRYSTALLINE MATERIALS; DATA PROCESSING; SOLIDS;

FIRST-PRINCIPLES CALCULATION; HYBRID DENSITY FUNCTIONAL THEORY; INFORMATION PROCESSING TECHNOLOGY; MACROSCOPIC PROPERTIES; METAL ORGANIC FRAMEWORK; PRUSSIAN BLUE ANALOGUES; TRANSLATIONAL MODES; TRANSLATIONAL MOTIONS;

DIELECTRIC MATERIALS;

EID: 84898956629     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4869864     Document Type: Article

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