Journal Article

FZJ-2015-05237

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Wannier function approach to realistic Coulomb interactions in layered materials and heterostructures

Rösner, M. (Corresponding author) ; Şaşıoğlu, E.FZJ* ; Friedrich, C.FZJ* ; Blügel, S.FZJ* ; Wehling, T. O.

2015
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/9045  doi:10.1103/PhysRevB.92.085102

Abstract: We introduce an approach to derive realistic Coulomb interaction terms in freestanding layered materials and vertical heterostructures from ab initio modeling of the corresponding bulk materials. To this end, we establish a combination of calculations within the framework of the constrained random-phase approximation, Wannier function representation of Coulomb matrix elements within some low-energy Hilbert space, and continuum medium electrostatics, which we call Wannier function continuum electrostatics (WFCE). For monolayer and bilayer graphene we reproduce full ab initio calculations of the Coulomb matrix elements within an accuracy of 0.3 eV or better. We show that realistic Coulomb interactions in bilayer graphene can be manipulated on the eV scale by different dielectric and metallic environments. A comparison to electronic phase diagrams derived in M. M. Scherer et al. [Phys. Rev. B 85, 235408 (2012)] suggests that the electronic ground state of bilayer graphene is a layered antiferromagnet and remains surprisingly unaffected by these strong changes in the Coulomb interaction.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)

Appears in the scientific report 2015

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Database coverage:
; ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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