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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...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2018
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| Materias: | |
| 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 |