Allotropes of tellurium from first-principles crystal structure prediction calculations under pressure

We investigated the allotropes of tellurium under hydrostatic pressure based on density functional theory calculations and crystal structure prediction methodology. Our calculated enthalpy-pressure and energy-volume curves unveil the transition sequence from the trigonal semiconducting phase, repres...

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Detalles Bibliográficos
Autores principales: Liu, Yuan, Hu, Shunbo, Caputo, Riccarda, Sun, Kaitong, Li, Yongchang, Zhao, Guodong, Ren, Wei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9091324/
https://www.ncbi.nlm.nih.gov/pubmed/35558054
http://dx.doi.org/10.1039/c8ra07843b

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9091324/
https://www.ncbi.nlm.nih.gov/pubmed/35558054
http://dx.doi.org/10.1039/c8ra07843b

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