First-Principles Wannier Representation of Proximity Effects
Abstract
Proximity effects in layered heterostructures are commonly represented by static parameters fitted to first-principles band structures, an approximation that usually discards the energy dependence of interlayer hybridization, momentum transfer, and spatial structure. We address this limitation by deriving a dynamical proximity operator directly from density functional theory by downfolding the heterostructure Kohn-Sham Hamiltonian onto a fixed low-energy target Wannier subspace. We demonstrate the method for three different graphene heterostructures coupled to magnetic and semiconducting substrates. Graphene/hBN/Co(0001) exhibits proximity-induced exchange resonances driven by hybridization with Co states. Graphene/PtSe2 develops a sublattice-selective, intervalley-coherent, proximity-induced coupling. For graphene/WSe2, we identify the spatial modulation of both Rashba and valley-Zeeman proximity-induced spin-orbit couplings. The method determines the full microscopic structure of the proximity coupling from first principles, providing input for transport and correlated-phase calculations.
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BibTeX
@misc{zhumagulov2026firstprinciples,
title = {{First-Principles Wannier Representation of Proximity Effects}},
author = {Yaroslav Zhumagulov and Johan Félisaz and Stepan S. Tsirkin and Denis Kochan and Oleg V. Yazyev},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2607.25690},
eprint = {2607.25690},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2607.25690},
}
RIS
TY - UNPB
TI - First-Principles Wannier Representation of Proximity Effects
AU - Yaroslav Zhumagulov
AU - Johan Félisaz
AU - Stepan S. Tsirkin
AU - Denis Kochan
AU - Oleg V. Yazyev
PY - 2026
DA - 2026/10/25
PB - arXiv
DO - 10.48550/arxiv.2607.25690
UR - https://arxiv.org/abs/2607.25690
AB - Proximity effects in layered heterostructures are commonly represented by static parameters fitted to first-principles band structures, an approximation that usually discards the energy dependence of interlayer hybridization, momentum transfer, and spatial structure. We address this limitation by deriving a dynamical proximity operator directly from density functional theory by downfolding the heterostructure Kohn-Sham Hamiltonian onto a fixed low-energy target Wannier subspace. We demonstrate the method for three different graphene heterostructures coupled to magnetic and semiconducting substrates. Graphene/hBN/Co(0001) exhibits proximity-induced exchange resonances driven by hybridization with Co states. Graphene/PtSe_2 develops a sublattice-selective, intervalley-coherent, proximity-induced coupling. For graphene/WSe_2, we identify the spatial modulation of both Rashba and valley-Zeeman proximity-induced spin-orbit couplings. The method determines the full microscopic structure of the proximity coupling from first principles, providing input for transport and correlated-phase calculations.
ER -