arXiv Analytics

Sign in

arXiv:1705.04973 [cond-mat.mtrl-sci]AbstractReferencesReviewsResources

Density functional perturbation theory for gated 2D heterostructures: theoretical developments and application to flexural phonons in graphene

Thibault Sohier, Matteo Calandra, Francesco Mauri

Published 2017-05-14Version 1

The ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present here an implementation of density functional perturbation theories tailored for the case of two-dimensional heterostructures in field-effect configuration. Key ingredients are the inclusion of a truncated Coulomb interaction in the direction perpendicular to the slab and the possibility of simulating charging of the slab via field-effects. With this implementation we can access total energies, force and stress tensors, the vibrational properties and the electron-phonon interaction. We demonstrate the relevance of the method by studying flexural acoustic phonons and their coupling to electrons in graphene doped by field-effect. In particular, we show that while the electron-phonon coupling to those phonons can be significant in neutral graphene, it is strongly screened and negligible in doped graphene, in disagreement with other recent first-principles reports. Consequently, the gate-induced coupling with flexural acoustic modes would not be detectable in transport measurements on doped graphene.

Related articles: Most relevant | Search more
arXiv:1708.05890 [cond-mat.mtrl-sci] (Published 2017-08-19)
Precise effective masses from density functional perturbation theory
arXiv:1610.06133 [cond-mat.mtrl-sci] (Published 2016-10-19)
General degeneracy in density functional perturbation theory
arXiv:1609.03770 [cond-mat.mtrl-sci] (Published 2016-09-13)
NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations