Correlated Low-Energy Model of Monolayer 1H-NbS2: A cRPA+DMFT Study
Abstract
Monolayer 1H−NbS2 hosts a well-separated metallic band of predominant Nb-dz2 character, providing an ideal platform to probe electronic correlations within a single-band setting. In this work, we present a comprehensive study of 1H−NbS2 by combining first-principles Wannier interpolation, constrained random-phase approximation (cRPA), and DFT+DMFT. We show that an effective single-band model accurately captures the low-energy electronic structure, reproducing key experimental features from ARPES and STS dI/dV spectra, including a characteristic Van Hove singularity. While static DFT+U fails to describe the correlated metallic nature of the system, DFT+DMFT successfully accounts for the spectral weight redistribution and dynamic correlations. By defining the cRPA target subspace directly within the isolated Nb-dz2 band, we obtain a renormalized local interaction of UcRPA = 1.138 eV. This interaction stabilizes a strongly correlated metallic state that remains robust upon cooling. Remarkably, this minimal single-band model captures a spectral broadening similar to that previously reported in more elaborate treatments - incorporating larger local interactions (U ∼ 1.8 eV, derived from a multiorbital cRPA construction), intersite Coulomb terms (V), and electron-phonon coupling - demonstrating that a consistently downfolded local interaction alone can already capture key aspects of the experimentally observed low-energy behavior of monolayer 1H−NbS2.
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BibTeX
@misc{leite2026correlated,
title = {{Correlated Low-Energy Model of Monolayer 1H-NbS$_2$: A cRPA+DMFT Study}},
author = {Karollaine C. Leite and Jorge L. B. de Faria and Luiz Antonio Ribeiro Junior and Alexandre C. Dias and Helena Bragança and Alberto S. de Arruda},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.06912},
eprint = {2610.06912},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.06912},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Correlated Low-Energy Model of Monolayer 1H-NbS_2: A cRPA+DMFT Study
AU - Karollaine C. Leite
AU - Jorge L. B. de Faria
AU - Luiz Antonio Ribeiro Junior
AU - Alexandre C. Dias
AU - Helena Bragança
AU - Alberto S. de Arruda
PY - 2026
DA - 2026/10/07
PB - arXiv
DO - 10.48550/arxiv.2610.06912
UR - https://arxiv.org/abs/2610.06912
AB - Monolayer 1H−NbS_2 hosts a well-separated metallic band of predominant Nb-d_z^2 character, providing an ideal platform to probe electronic correlations within a single-band setting. In this work, we present a comprehensive study of 1H−NbS_2 by combining first-principles Wannier interpolation, constrained random-phase approximation (cRPA), and DFT+DMFT. We show that an effective single-band model accurately captures the low-energy electronic structure, reproducing key experimental features from ARPES and STS dI/dV spectra, including a characteristic Van Hove singularity. While static DFT+U fails to describe the correlated metallic nature of the system, DFT+DMFT successfully accounts for the spectral weight redistribution and dynamic correlations. By defining the cRPA target subspace directly within the isolated Nb-d_z^2 band, we obtain a renormalized local interaction of U_cRPA = 1.138 eV. This interaction stabilizes a strongly correlated metallic state that remains robust upon cooling. Remarkably, this minimal single-band model captures a spectral broadening similar to that previously reported in more elaborate treatments - incorporating larger local interactions (U ∼ 1.8 eV, derived from a multiorbital cRPA construction), intersite Coulomb terms (V), and electron-phonon coupling - demonstrating that a consistently downfolded local interaction alone can already capture key aspects of the experimentally observed low-energy behavior of monolayer 1H−NbS_2.
ER -