Explanipedia

Antagonistic impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles Open

A. F. Wang, Félix Antoine Goudreault, Michel Côté · 2025

Understanding electrical resistivity in metals remains a central challenge in quantifying charge transport at finite temperature. Current first-principles calculations based on the Boltzmann transport equation often match experiments, yet …

Engineered C₁₂₀ Fullertube/MXene Heterostructures for Tunable Schottky–Mott Junctions Open

Emmanuel Bourret, L. T. Pearson, Mina Shawky Adly, Michel Côté, Luís Echegoyen , et al. · 2025

Achieving perfect metal–semiconductor (MS) junctions in microelectronics has remained elusive due to Fermi-level pinning and MS interfacial disorder. Here, we report the experimental understanding of the C₁₂₀/Ti₃C₂Tₓ MXene van der Waals ju…

Large scale Raman spectrum calculations in defective 2D materials using deep learning Open

Olivier Malenfant-Thuot, Dounia Shaaban Kabakibo, Simon Blackburn, Bruno Rousseau, Michel Côté · 2024

We introduce a machine learning prediction workflow to study the impact of defects on the Raman response of 2D materials. By combining the use of machine-learned interatomic potentials, the Raman-active Γ-weighted density of states method …

Large Scale Raman Spectrum Calculations in Defective 2D Materials using Deep Learning Open

Olivier Malenfant-Thuot, Dounia Shaman Kabakiko, Simon Blackburn, Bruno Rousseau, Michel Côté · 2024

We introduce a machine learning prediction workflow to study the impact of defects on the Raman response of 2D materials. By combining the use of machine-learned interatomic potentials, the Raman-active $Γ$-weighted density of states metho…

Effects of Spin-Orbit Coupling and Thermal Expansion on the Phonon-limited Resistivity of Pb from First Principles Open

Félix Antoine Goudreault, Samuel Poncé, Feliciano Giustino, Michel Côté · 2024

Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity, thermal expansion (TE), heat capacity, bulk modulus and its press…

Anisotropic Contributions in the Chromatographic Elution Behavior of Fullerenes and Fullertubes Open

Emmanuel Bourret, Steven Stevenson, Michel Côté · 2024

The retention behavior of fullerenes and fullertubes on a PYE column in reversed-phase chromatography was investigated to clarify the influence of their shapes on the separation process. The impact of anisotropy was further elucidated usin…

Efficient determination of Born-effective charges, LO-TO splitting, and Raman tensors of solids with a real-space atom-centered deep learning approach Open

Olivier Malenfant-Thuot, Kevin Ryczko, Isaac Tamblyn, Michel Côté · 2024

We introduce a deep neural network (DNN) framework called the R eal-space A tomic D ecomposition NET work ( radnet ), which is capable of making accurate predictions of polarization and of electronic dielectric permittivity tensors in soli…

Ab initio study of the processes of nitrogen functionalisation in graphene Open

Olivier Malenfant-Thuot, Maxime Morinière, Michel Côté · 2023

Nitrogen functionalisation of graphene is studied with the help of ab initio electronic structure methods. Both static formation energies and energy barriers obtained from nudged elastic band calculations are considered. If carbon defects …

Strontium Ferrite Under Pressure: Potential Analogue to Strontium Ruthenate Open

Azin Kazemi-Moridani, Sophie Beck, Alexander Hampel, A.–M. S. Tremblay, Michel Côté , et al. · 2023

Despite the significant attention it has garnered over the last thirty years, the paradigmatic material strontium ruthenate remains the focus of critical questions regarding strongly correlated materials. As an alternative platform to unra…

Effect of spin-orbit coupling on the zero-point renormalization of the electronic band gap in cubic materials: First-principles calculations and generalized Fröhlich model Open

Véronique Brousseau-Couture, Xavier Gonze, Michel Côté · 2023

The electronic structure of semiconductors and insulators is affected by\nionic motion through electron-phonon interaction, yielding\ntemperature-dependent band gap energies and zero-point renormalization (ZPR) at\nabsolute zero temperatur…

Topological features in the ferromagnetic Weyl semimetal CeAlSi: Role of domain walls Open

M. M. Piva, J. C. Souza, Véronique Brousseau-Couture, Sopheak Sorn, K. R. Pakuszewski , et al. · 2023

In the ferromagnetic (FM) Weyl semimetal CeAlSi both space-inversion and time-reversal symmetries are broken. Our quantum oscillation (QO) data indicate that the FM ordering modifies the Fermi-surface topology and also leads to an unusual …

Carbon based thirty six atom spheres Open

Charles R. Piskoti, Alex Zettl, Marvin L. Cohen, Michel Côté, Jeffrey C. Grossman , et al. · 2023

A solid phase or form of carbon is based on fullerenes with thirty six carbon atoms (C.sub.36). The C.sub.36 structure with D.sub.6h symmetry is one of the two most energetically favorable, and is conducive to forming a periodic system. Th…

Superconductivity in correlated multiorbital systems with spin-orbit coupling: Coexistence of even- and odd-frequency pairing, and the case of Open

Olivier Gingras, N. Allaglo, Reza Nourafkan, Michel Côté, A.–M. S. Tremblay · 2022

The superconducting order parameter of strontium ruthenate is the center of a\nlasting puzzle calling for theoretical studies that include the\nseldom-considered effects of spin-orbit coupling and the frequency-dependence\nof the order par…

Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization Open

Véronique Brousseau-Couture, Émile Godbout, Michel Côté, Xavier Gonze · 2022

The zero-point lattice expansion (ZPLE) is a small variation of the lattice parameters induced by the presence of phonons in a material compared to the static lattice picture. It contributes significantly to the zero-point renormalization …

Visible Out-of-plane Polarized Luminescence and Electronic Resonance in Black Phosphorus Open

Léonard Schué, Félix Antoine Goudreault, Ariete Righi, Geovani C. Resende, Valérie Lefebvre , et al. · 2022

Black phosphorus (BP) is unique among layered materials because of its homonuclear lattice and strong structural anisotropy. While recent investigations on few-layer BP have extensively explored the in-plane (a, c) anisotropy…

Erratum: Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands [Phys. Rev. B <b>104</b>, 235123 (2021)] Open

Bogdan Guster, Pedro Melo, Bradley A. A. Martin, Véronique Brousseau-Couture, João Abreu , et al. · 2022

peer reviewed

Frequency-dependent Inter-pseudospin Solutions to Superconducting Strontium Ruthenate Open

Olivier Gingras, Nikita Allaglo, Reza Nourafkan, Michel Côté, A.–M. S. Tremblay · 2022

The lasting puzzle of the superconducting order parameter of Sr$_2$RuO$_4$ calls for theoretical studies that include seldom-considered effects. Here we include spin-orbit coupling effects on the electronic structure and then solve the lin…

Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands Open

Bogdan Guster, Pedro Melo, Bradley A. A. Martin, Véronique Brousseau-Couture, João Abreu , et al. · 2021

Polarons, that is, charge carriers correlated with lattice deformations, are ubiquitous quasiparticles in semiconductors, and play an important role in electrical conductivity. To date most theoretical studies of so-called large polarons, …

Tuning the nontrivial topological properties of the Weyl semimetal CeAlSi Open

M. M. Piva, J. C. Souza, Véronique Brousseau-Couture, K. R. Pakuszewski, Janas K. John , et al. · 2021

In the ferromagnetic Weyl semimetal CeAlSi both space-inversion and time-reversal symmetries are broken. We use external pressure as an effective tuning parameter and relate three observations to the presence of a nontrivial topology in it…

Impact of applied biaxial stress on the piezoelectric, elastic, and dielectric properties of scandium aluminum nitride alloys determined by density functional perturbation theory Open

P. Daoust, Michel Côté, P. Desjardins, R. A. Masut · 2021

The effects of biaxial in-plane stress on the elastic, dielectric, and piezoelectric (PE) properties of c-axis textured thin film wurtzite phase scandium aluminum nitride (w-ScxAl1−xN) alloys have been calculated with density functional pe…

Electronic Response Quantities of Solids and Deep Learning Open

Kevin Ryczko, Olivier Malenfant-Thuot, Michel Côté, Isaac Tamblyn · 2021

We introduce a deep neural network (DNN) framework called the \textbf{r}eal-space \textbf{a}tomic \textbf{d}ecomposition \textbf{net}work (\textsc{radnet}), which is capable of making accurate polarization and static dielectric function pr…

ABINIT: Overview and focus on selected capabilities Open

A. Romero, Douglas C. Allan, Bernard Amadon, Gabriel Antonius, Thomas Applencourt , et al. · 2020

abinit is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation…

Superconducting Symmetries of from First-Principles Electronic Structure Open

Olivier Gingras, Reza Nourafkan, A.–M. S. Tremblay, Michel Côté · 2019

Although correlated electronic-structure calculations explain very well the normal state of Sr_{2}RuO_{4}, its superconducting symmetry is still unknown. Here we construct the spin and charge fluctuation pairing interactions based on its c…

The Abinitproject: Impact, environment and recent developments Open

Xavier Gonze, Bernard Amadon, Gabriel Antonius, Frédéric Arnardi, Lucas Baguet , et al. · 2019

International audience

Momentum-Resolved Dielectric Response of Free-Standing Mono-, Bi-, and Trilayer Black Phosphorus Open

Étienne Gaufrès, Frédéric Fossard, Vincent Gosselin, Lorenzo Sponza, F. Ducastelle , et al. · 2019

Black phosphorus (BP), a 2D semiconducting material of interest in electronics and photonics, exhibits physical properties characterized by strong anisotropy and band gap energy that scales with reducing layer number. However, the investig…

Charge fluctuations in lightly hole-doped cuprates: Effect of vertex corrections Open

Reza Nourafkan, Michel Côté, A.–M. S. Tremblay · 2019

Identification of the electronic state that appears upon doping a Mott insulator is important to understand the physics of cuprate high-temperature superconductors. Recent scanning tunneling microscopy of cuprates provides evidence that a …

Unconventional field induced phases in a quantum magnet formed by free radical tetramers Open

Andrés Saúl, N. Gauthier, Reza Moosavi Askari, Michel Côté, Thierry Maris , et al. · 2018

We report experimental and theoretical studies on the magnetic and\nthermodynamic properties of NIT-2Py, a free radical-based organic magnet. From\nmagnetization and specific heat measurements we establish the temperature\nversus magnetic …

Second-Order Raman Scattering in Exfoliated Black Phosphorus Open

Alexandre Favron, Félix Antoine Goudreault, Vincent Gosselin, Julien Groulx, Michel Côté , et al. · 2018

Second-order Raman scattering has been extensively studied in carbon-based nanomaterials, for example, nanotube and graphene, because it activates normally forbidden Raman modes that are sensitive to crystal disorder, such as defects, dopa…

CCDC 1531994: Experimental Crystal Structure Determination Open

Andrés Saúl, Nicolas Gauthier, Reza Moosavi Askari, Michel Côté, Thierry Maris , et al. · 2018

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …

Erratum: Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation [Phys. Rev. B <b>90</b>, 214304 (2014)] Open

Samuel Poncé, Gabriel Antonius, Yannick Gillet, P Boulanger, Jonathan Laflamme Janssen , et al. · 2017

Received 6 February 2017DOI:https://doi.org/10.1103/PhysRevB.95.059903©2017 American Physical SocietyPhysics Subject Headings (PhySH)Research AreasElectron-phonon couplingCondensed Matter, Materials & Applied Physics

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