Ab-initio thermal transport calculations in single crystals and beyond: a review
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Jesús Carrete Montaña [1]
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[1] Instituto de Nanociencia y Materiales de Aragón
Instituto de Nanociencia y Materiales de Aragón
Zaragoza, España
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- Localización: Revista de la Academia de Ciencias Exactas, Físicas, Químicas y Naturales de Zaragoza, ISSN 0370-3207, Nº. 80, 2025, págs. 47-92
- Idioma: inglés
- Enlaces
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Resumen
First-principles lattice thermal transport calculations based on the Boltzmann transport equation have emerged, in the last two decades, as a powerful family of methods with high predictive power and wide applicability. This review begins with a summary of the basic ingredients of their formulation and then presents a selection of their applications. The starting point is the relatively simple case of a single crystal in the steady state and then, one by one, the complexities necessary to model realis- tic devices are introduced, including defects, interfaces and time-dependent processes.
Among the examples discussed are nanostructures of all dimensionalities, binary su- perlattices and high-temperature phases. The main computational bottlenecks of these high-cost calculations, and some of the strategies devised to alleviate them, are also emphasized.
