Exact Electrostatic Theory of Fermi-Energy Response at Metallic Interfaces
Abstract
The response of the Fermi energy to external perturbations governs key physical observables at metallic interfaces. Although this response admits a local formulation in terms of the Fukui function, its evaluation has traditionally been limited by inherent approximations, fundamentally rooted in the difficulty of adding a finite charge in a periodic system. We present an exact resolution to this problem that, within an electronic-structure framework capturing metallic behavior, exploits the screening properties of electronic conductors to compute Fukui functions via a finite electric field. The resulting linear-response theory yields strictly quadratic error scaling of Fermi-level shifts across representative platinum surfaces, achieving sub-meV accuracy up to fields of 0.1 V/Å. The approach is further validated by reproducing work-function changes under molecular perturbations, and by providing mean-field estimates of electrode potentials that yield capacitance–voltage curves con- sistent with experiment. Our findings establish a rigorous foundation for a local theory relating electrostatic screening and Fermi-energy variations at metallic interfaces.
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BibTeX
@article{bernhard2026exact,
title = {{Exact Electrostatic Theory of Fermi-Energy Response at Metallic Interfaces}},
author = {Théophane Bernhard and Andrea Grisafi},
journal = {Physical Review B},
year = {2026},
month = sep,
doi = {10.1103/5z1f-x493},
eprint = {2601.05660},
archivePrefix = {arXiv},
url = {https://hal.sorbonne-universite.fr/hal-05828802v1},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Exact Electrostatic Theory of Fermi-Energy Response at Metallic Interfaces
AU - Théophane Bernhard
AU - Andrea Grisafi
PY - 2026
DA - 2026/09/30
JO - Physical Review B
DO - 10.1103/5z1f-x493
UR - https://hal.sorbonne-universite.fr/hal-05828802v1
AB - The response of the Fermi energy to external perturbations governs key physical observables at metallic interfaces. Although this response admits a local formulation in terms of the Fukui function, its evaluation has traditionally been limited by inherent approximations, fundamentally rooted in the difficulty of adding a finite charge in a periodic system. We present an exact resolution to this problem that, within an electronic-structure framework capturing metallic behavior, exploits the screening properties of electronic conductors to compute Fukui functions via a finite electric field. The resulting linear-response theory yields strictly quadratic error scaling of Fermi-level shifts across representative platinum surfaces, achieving sub-meV accuracy up to fields of 0.1 V/Å. The approach is further validated by reproducing work-function changes under molecular perturbations, and by providing mean-field estimates of electrode potentials that yield capacitance–voltage curves con- sistent with experiment. Our findings establish a rigorous foundation for a local theory relating electrostatic screening and Fermi-energy variations at metallic interfaces.
SN - 2469-9950
SN - 2469-9969
ER -