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  4. Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene
 
research article

Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene

Sohier, Thibault  
•
Calandra, Matteo
•
Mauri, Francesco
2017
Physical Review B

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.

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Type
research article
DOI
10.1103/PhysRevB.96.075448
Web of Science ID

WOS:000408703600006

Author(s)
Sohier, Thibault  
Calandra, Matteo
Mauri, Francesco
Date Issued

2017

Publisher

Amer Physical Soc

Published in
Physical Review B
Volume

96

Issue

7

Article Number

075448

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
October 9, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/141249
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