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Efficient Calculation of the Negative Thermal Expansion in ZrW(2)O(8)
We present a study of the origin of the negative thermal expansion (NTE) on ZrW(2)O(8) by combining an efficient approach for computing the dynamical matrix with the Lanczos algorithm for generating the phonon density of states in the quasi-harmonic approximation. The simulations show that the NTE a...
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| Publié dans: | Front Chem |
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| Auteurs principaux: | , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
Frontiers Media S.A.
2018
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6077204/ https://ncbi.nlm.nih.gov/pubmed/30105223 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2018.00296 |
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