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cond-mat.mtrl-sci2022
Critical role of electron-phonon interactions in determining the relative stability of Boron Nitride polymorphs
Shilpa Paul, M. P. Gururajan, Amrita Bhattacharya +1
Despite several first principles studies, the relative stability of BN polymorphs remains controversial. The stable polymorph varies between the cubic (c-BN) and hexagonal (h-BN) d…
cond-mat.mtrl-sci2022★ 6 cited
Electron-phonon interaction contribution to the total energy of group IV semiconductor polymorphs: evaluation and implications
R. Arjun Varma, Shilpa Paul, Anup Itale +8
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 diffe…