UM  > INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Residential Collegefalse
Status已發表Published
Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials
Sio, Weng Hong1,2; Giustino, Feliciano2,3
2022-03-15
Source PublicationPhysical Review B
ISSN2469-9950
Volume105Issue:11Pages:115414
Abstract

Ab initio calculations of electron-phonon interactions including the polar Fröhlich coupling have advanced considerably in recent years. The Fröhlich electron-phonon matrix element is by now well understood in the case of bulk three-dimensional (3D) materials. In the case of two-dimensional (2D) materials, the standard procedure to include Fröhlich coupling is to employ Coulomb truncation, so as to eliminate artificial interactions between periodic images of the 2D layer. While these techniques are well established, the transition of the Fröhlich coupling from three to two dimensions has not been investigated. Furthermore, it remains unclear what error one makes when describing 2D systems using the standard bulk formalism in a periodic supercell geometry. Here we generalize previous work on the ab initio Fröhlich electron-phonon matrix element in bulk materials by investigating the electrostatic potential of atomic dipoles in a periodic supercell consisting of a 2D material and a continuum dielectric slab. We obtain a unified expression for the matrix element, which reduces to the existing formulas for three-dimensional and 2D systems when the interlayer separation tends to zero or infinity, respectively. This expression enables an accurate description of the Fröhlich matrix element in 2D systems without resorting to Coulomb truncation. We validate our approach by direct ab initio density-functional perturbation theory calculations for monolayer BN and MoS2, and we provide a simple expression for the 2D Fröhlich matrix element that can be used in model Hamiltonian approaches. The formalism outlined in this work may find applications in calculations of polarons, quasiparticle renormalization, transport coefficients, and superconductivity, in 2D and quasi-2D materials.

DOI10.1103/PhysRevB.105.115414
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000772650500005
PublisherAMER PHYSICAL SOCONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844
Scopus ID2-s2.0-85126998894
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorGiustino, Feliciano
Affiliation1.Institute of Applied Physics and Materials Engineering, University of Macau, 999078, Macao
2.Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, 78712, United States
3.Department of Physics, The University of Texas at Austin, Austin, 78712, United States
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Sio, Weng Hong,Giustino, Feliciano. Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials[J]. Physical Review B, 2022, 105(11), 115414.
APA Sio, Weng Hong., & Giustino, Feliciano (2022). Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials. Physical Review B, 105(11), 115414.
MLA Sio, Weng Hong,et al."Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials".Physical Review B 105.11(2022):115414.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Sio, Weng Hong]'s Articles
[Giustino, Feliciano]'s Articles
Baidu academic
Similar articles in Baidu academic
[Sio, Weng Hong]'s Articles
[Giustino, Feliciano]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Sio, Weng Hong]'s Articles
[Giustino, Feliciano]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.