TY  - JOUR
AU  - Rösner, M.
AU  - Şaşıoğlu, E.
AU  - Friedrich, Christoph
AU  - Blügel, S.
AU  - Wehling, T. O.
TI  - Wannier function approach to realistic Coulomb interactions in layered materials and heterostructures
JO  - Physical review / B
VL  - 92
IS  - 8
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - FZJ-2015-05237
SP  - 085102
PY  - 2015
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000358932600003
DO  - DOI:10.1103/PhysRevB.92.085102
UR  - https://juser.fz-juelich.de/record/203256
ER  -