Electron–Phonon Interaction Contribution to the Total Energy of Group IV Semiconductor Polymorphs: Evaluation and Implications

[Image: see text] In density functional theory (DFT)-based total energy studies, the van der Waals (vdW) and zero-point vibrational energy (ZPVE) correction terms are included to obtain energy differences between polymorphs. We propose and compute a new correction term to the total energy, due to el...

Descripción completa

Detalles Bibliográficos
Autores principales: Ramasimha Varma, Arjun Varma, Paul, Shilpa, Itale, Anup, Pable, Pranav, Tibrewala, Radhika, Dodal, Samruddhi, Yerunkar, Harshal, Bhaumik, Saurav, Shah, Vaishali, Gururajan, Mogadalai Pandurangan, Prasanna, Tiramkudlu R. S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10061527/
https://www.ncbi.nlm.nih.gov/pubmed/37008080
http://dx.doi.org/10.1021/acsomega.2c08244

Ejemplares similares

Ejemplares similares