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Density-functional study of pressure-induced phase transitions and electronic properties of Zn(2)V(2)O(7)
We report a study of the high-pressure behavior of the structural and electronic properties of Zn(2)V(2)O(7) by means of first-principle calculations using the CRYSTAL code. Three different approaches have been used, finding that the Becke–Lee–Yang–Parr functional is the one that best describes Zn(2...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8695865/ https://www.ncbi.nlm.nih.gov/pubmed/35423578 http://dx.doi.org/10.1039/d1ra01413g |