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- Title
Quantum-chemical study of quasi-one-dimensional vanadium and niobium sulfides with Peierls distortion.
- Authors
Kozlova, M.; Enyashin, A.; Fedorov, V.
- Abstract
The electronic structure and lattice parameters of several quasi-one-dimensional compounds-known VS, NbCl, and NbS and hypothetical NbS and VS-are obtained using density functional theory. Comparative analysis of chemical bonding and charge distribution in all these compounds reveals the possible origin of the structural instability of NbS and VS.
- Subjects
ELECTRONIC structure; NIOBIUM compounds; SULFIDES; VANADIUM; DENSITY functional theory; NIOBIUM chlorides
- Publication
Journal of Structural Chemistry, 2016, Vol 57, Issue 8, p1505
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1134/S0022476616080035