First principles calculations of electric-field-driven topological phase transitions in silicene, germanene and stanene
Abstract
The emergence of two-dimensional topological materials, particularly the group-14 monolayers known as silicene, germanene, and stanene has opened promising pathways for next-generation nanoelectronics and spintronics. Their buckled honeycomb structure and strong spin-orbit coupling allow for bandgap engineering via a perpendicular electric field, leading to topological phase transitions (TPTs) from non-trivial to trivial insulating states. However, precise determination of the critical electric field Ezcr at which these transitions occur remains challenging, with tight-binding models often underestimating these values. Here, we present a first-principles framework that combines density-functional theory (DFT), maximally localized Wannier functions, and evolution of the Wannier charge centers (WCC) to accurately characterize TPTs in silicene, germanene, and stanene through the ℤ2 topological invariant. In contrast to earlier work, at each electric-field strength we run fully self-consistent ab initio simulations to obtain the screened electronic structure, accounting for the material's dielectric response from both electrons and ions. From these converged results we construct a Wannier tight-binding Hamiltonian at each electric field strength, which then enables a gauge-invariant calculation of the ℤ2 topological invariant. This methodology yields significantly more accurate numerical predictions of Ezcr, $0.020$ and $0.250$ V/Å for silicene and germanene, respectively. Compared to previous approaches, our framework delivers a marked quantitative improvement for predicting topological phase boundaries, essential for guiding the design of topological field-effect transistors and electrostatically controlled quantum devices based on two-dimensional materials.
Versions
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BibTeX
@misc{murua2026first,
title = {{First principles calculations of electric-field-driven topological phase transitions in silicene, germanene and stanene}},
author = {Julián Antonio Villarreal Murúa and Pablo Roura-Bas and Javier Daniel Fuhr and Ricardo Faccio},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.05633},
eprint = {2609.05633},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.05633},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - First principles calculations of electric-field-driven topological phase transitions in silicene, germanene and stanene
AU - Julián Antonio Villarreal Murúa
AU - Pablo Roura-Bas
AU - Javier Daniel Fuhr
AU - Ricardo Faccio
PY - 2026
DA - 2026/09/04
PB - arXiv
DO - 10.48550/arxiv.2609.05633
UR - https://arxiv.org/abs/2609.05633
AB - The emergence of two-dimensional topological materials, particularly the group-14 monolayers known as silicene, germanene, and stanene has opened promising pathways for next-generation nanoelectronics and spintronics. Their buckled honeycomb structure and strong spin-orbit coupling allow for bandgap engineering via a perpendicular electric field, leading to topological phase transitions (TPTs) from non-trivial to trivial insulating states. However, precise determination of the critical electric field E_z^cr at which these transitions occur remains challenging, with tight-binding models often underestimating these values. Here, we present a first-principles framework that combines density-functional theory (DFT), maximally localized Wannier functions, and evolution of the Wannier charge centers (WCC) to accurately characterize TPTs in silicene, germanene, and stanene through the ℤ_2 topological invariant. In contrast to earlier work, at each electric-field strength we run fully self-consistent ab initio simulations to obtain the screened electronic structure, accounting for the material's dielectric response from both electrons and ions. From these converged results we construct a Wannier tight-binding Hamiltonian at each electric field strength, which then enables a gauge-invariant calculation of the ℤ_2 topological invariant. This methodology yields significantly more accurate numerical predictions of E_z^cr, $0.020$ and $0.250$ V/Å for silicene and germanene, respectively. Compared to previous approaches, our framework delivers a marked quantitative improvement for predicting topological phase boundaries, essential for guiding the design of topological field-effect transistors and electrostatically controlled quantum devices based on two-dimensional materials.
ER -