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Thermoelectric and vibrational properties of Be(2)C, BeMgC and Mg(2)C using first-principles method
Transport coefficients are calculated combining first-principles calculations with the Boltzmann transport theory. Electronic states obtained in terms of the k-space eigen-energies from the crystalline orbital program, based on density functional theory, are Fourier transformed and interfaced with t...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9063862/ https://www.ncbi.nlm.nih.gov/pubmed/35519564 http://dx.doi.org/10.1039/c9ra01573f |