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- Title
Structure and Properties of K<sub>2</sub>Ba(NO<sub>2</sub>)<sub>4</sub> Ferroelastic from First Principles.
- Authors
Belov, A. Yu.; Kirpichnikova, L. F.
- Abstract
The distinguishing features of the atomic structure of ferroelastic crystals of K2Ba(NO2)4 associated with the orientational disorder of NO2 groups were studied by the density functional theory. It was demonstrated that the positions of one of three crystallographically nonequivalent NO2 groups in the paraelastic phase determined by X-ray diffraction are non-equilibrium. The equilibrium positions of atoms in the ferroelastic phase were determined by first-principle calculations. A new interpretation of the X-ray data on the atomic structure of the paraelastic phase is proposed.
- Subjects
ORDER-disorder transitions; ATOMIC structure; DENSITY functional theory; X-ray diffraction
- Publication
Crystallography Reports, 2023, Vol 68, Issue 5, p711
- ISSN
1063-7745
- Publication type
Article
- DOI
10.1134/S1063774523600606