Electron–Phonon Interaction Contribution to the Total Energy of Group IV Semiconductor Polymorphs: Evaluation and Implications
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DOI: 10.1021/acsomega.2c08244
Abstract: 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… read more here.
Keywords: epi corrections; energy; zero point; contribution ... See more keywords