Review paper

Density-functional-theory-predicted symmetry lowering from cubic to tetragonal in nickel hexacyanoferrate

Volume: 53, Issue: 1, Pages: 117 - 126
Published: Feb 1, 2020
Abstract
Density-functional-theory (DFT) computations on a Prussian blue analogue (PBA), nickel hexacyanoferrate, Ni 2+ 3 [Fe 3+ (CN) 6 ] 2 · n H 2 O, predict the existence of a tetragonal ( P 4 m 2) crystal structure that is energetically degenerate with the previously reported cubic ( F 4 3 m ) structure for this PBA. The proposed tetragonal structure satisfies observations, such as X-ray diffraction and magnetic measurements, that have been reported...
Paper Details
Title
Density-functional-theory-predicted symmetry lowering from cubic to tetragonal in nickel hexacyanoferrate
Published Date
Feb 1, 2020
Volume
53
Issue
1
Pages
117 - 126
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