arXiv subjects

Simon M. -M. Dubois

Publications and source records attributed to Simon M. -M. Dubois.

7 recordsLinked to original sources

arXiv2026

Ab initio study of magnetism in pristine and defective MnBi2Te4

The magnetic material MnBi2Te4 (MBT) has garnered significant attention due to its unique combination of long-range antiferromagnetism and nontrivial topological electronic properties. However, experimental measurements report inconsistent magnetizations, which could be attributed to a variety of intrinsic defects. To date, a comprehensive investigation of defect-engineered MBT systems has not yet been established. Employing state-of-the-art $ab~initio$ techniques, this work systematically investigates the influence of various experimentally reported defects on the magnetic properties of bulk and monolayer MBT at different concentrations. Mn-vacancy and Mn-rich defects are found to enhance the ferromagnetism of bulk MBT. The investigation of Mn-rich and intermixing defects in the monolayer reveals that subtle structural and electronic modifications can alter the magnetic coupling. Projection onto a Heisenberg Hamiltonian demonstrates that defects modify exchange interactions, thereby giving rise to distinct magnetic ground states. This work sheds light on magnetic coupling mechanisms and provides guidelines for the experimental control of magnetism in MnBi2Te4.

cond-mat.mtrl-sci↗

arXiv2024

Upper limit of spin relaxation in suspended graphene

We use a combination of molecular dynamics and quantum transport simulations to investigate the upper limit of spin transport in suspended graphene. We find that thermally-induced atomic-scale corrugations are the dominant factor, limiting spin lifetimes to ~10 ns by inducing a strongly-varying local spin-orbit coupling. These extremely short-range corrugations appear even when the height profile appears to be smooth, suggesting they may be present in any graphene device. We discuss our results in the context of experiments, and briefly consider approaches to suppress these short-range corrugations and further enhance spin lifetimes in graphene-based spin devices.

cond-mat.mes-hall↗

arXiv2019

First-principles prediction of lattice coherency in van der Waals heterostructures

The emergence of superconductivity in slightly-misaligned graphene bilayer [1] and moiré excitons in MoSe$_2$-WSe$_2$ van der Waals (vdW) heterostructures [2] is intimately related to the formation of a 2D superlattice in those systems. At variance, perfect primitive lattice matching of the constituent layers has also been reported in some vdW-heterostructures [3-5], highlighting the richness of interfaces in the 2D world. In this work, the determination of the nature of such interface, from first principles, is demonstrated. To do so, an extension of the Frenkel-Kontorova (FK) model [6] is presented, linked to first-principles calculations, and used to predict lattice coherency for a set of 56 vdW-heterostructures. Computational predictions agree with experiments, when available. New superlattices as well as perfectly-matching interfaces are predicted.

cond-mat.mtrl-sci↗

arXiv2019

Universal spin diffusion length in polycrystalline graphene

Graphene grown by chemical vapor deposition (CVD) is the most promising material for industrial-scale applications based on graphene monolayers. It also holds promise for spintronics; despite being polycrystalline, spin transport in CVD graphene has been measured over lengths up to 30 $μ$m, which is on par with the best measurements made in single-crystal graphene. These results suggest that grain boundaries (GBs) in CVD graphene, while impeding charge transport, may have little effect on spin transport. However, to date very little is known about the true impact of disordered networks of GBs on spin relaxation. Here, by using first-principles simulations, we derive an effective tight-binding model of graphene GBs in the presence of spin-orbit coupling (SOC), which we then use to evaluate spin transport in realistic morphologies of polycrystalline graphene. The spin diffusion length is found to be independent of the grain size, and is determined only by the strength of the substrate-induced SOC. This result is consistent with the D'yakonov-Perel' mechanism of spin relaxation in the diffusive regime, but we find that it also holds in the presence of quantum interference. These results clarify the role played by GBs and demonstrate that the average grain size does not dictate the upper limit for spin transport in CVD-grown graphene, a result of fundamental importance for optimizing large-scale graphene-based spintronic devices.

cond-mat.mes-hall↗

arXiv2015

Spin Transport in Hydrogenated Graphene

In this review we discuss the multifaceted problem of spin transport in hydrogenated graphene from a theoretical perspective. The current experimental findings suggest that hydrogenation can either increase or decrease spin lifetimes, which calls for clarification. We first discuss the spin-orbit coupling induced by local $σ-π$ re-hybridization and ${\bf sp}^{3}$ C-H defect formation together with the formation of a local magnetic moment. First-principles calculations of hydrogenated graphene unravel the strong interplay of spin-orbit and exchange couplings. The concept of magnetic scattering resonances, recently introduced \cite{Kochan2014} is revisited by describing the local magnetism through the self-consistent Hubbard model in the mean field approximation in the dilute limit, while spin relaxation lengths and transport times are computed using an efficient real space order N wavepacket propagation method. Typical spin lifetimes on the order of 1 nanosecond are obtained for 1 ppm of hydrogen impurities (corresponding to transport time about 50 ps), and the scaling of spin lifetimes with impurity density is described by the Elliott-Yafet mechanism. This reinforces the statement that magnetism is the origin of the substantial spin polarization loss in the ultraclean graphene limit.

cond-mat.mes-hall↗

arXiv2012

Transport properties of 2D graphene containing structural defects

We propose an extensive report on the simulation of electronic transport in 2D graphene in presence of structural defects. Amongst the large variety of such defects in sp$^2$ carbon-based materials, we focus on the Stone-Wales defect and on two divacancy-type reconstructed defects. First, based on ab initio calculations, a tight-binding model is derived to describe the electronic structure of these defects. Then, semiclassical transport properties including the elastic mean free paths, mobilities and conductivities are computed using an order-N real-space Kubo-Greenwood method. A plateau of minimum conductivity ($σ^{min}_{sc}= 4e^2/πh$) is progressively observed as the density of defects increases. This saturation of the decay of conductivity to $σ^{min}_{sc}$ is associated with defect-dependent resonant energies. Finally, localization phenomena are captured beyond the semiclassical regime. An Anderson transition is predicted with localization lengths of the order of tens of nanometers for defect densities around 1%.

cond-mat.mes-hall↗

arXiv2010

Two-dimensional Graphene with Structural Defects: Elastic Mean Free Path, Minimum Conductivity and Anderson Transition

Quantum transport properties of disordered graphene with structural defects (Stone-Wales and divacancies) are investigated using a realistic π-π* tight-binding model elaborated from ab initio calculations. Mean free paths and semiclassical conductivities are then computed as a function of the nature and density of defects (using an order-N real-space Kubo-Greenwood method). By increasing of the defect density, the decay of the semiclassical conductivities is predicted to saturate to a minimum value of 4e^2/πh over a large range (plateau) of carrier density (> 0.5 10^{14}cm^{-2}). Additionally, strong contributions of quantum interferences suggest that the Anderson localization regime could be experimentally measurable for a defect density as low as 1%.

cond-mat.mes-hall↗