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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Detalles Bibliográficos
Autores principales: Vila, Fernando D., Hayashi, Scott T., Rehr, John J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6077204/
https://www.ncbi.nlm.nih.gov/pubmed/30105223
http://dx.doi.org/10.3389/fchem.2018.00296

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6077204/
https://www.ncbi.nlm.nih.gov/pubmed/30105223
http://dx.doi.org/10.3389/fchem.2018.00296

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