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Signatures of pressure-enhanced helimagnetic order in van der Waals multiferroic NiI
Connor A. Occhialini, Luiz G. P. Martins, Qian Song +10
The van der Waals (vdW) type-II multiferroic NiI has emerged as a candidate for exploring non-collinear magnetism and magnetoelectric effects in the 2D limit. Frustrated intral…
Effects of Pressure on the Electronic and Magnetic Properties of Bulk NiI
Jesse Kapeghian, Danila Amoroso, Connor A. Occhialini +10
Transition metal dihalides have recently garnered interest in the context of two-dimensional van der Waals magnets as their underlying geometrically frustrated triangular lattice l…
Mode-coupling theory of lattice dynamics for classical and quantum crystals
Aloïs Castellano, J. P. Alvarinhas Batista, Matthieu J. Verstraete
The dynamical properties of nuclei, carried by the concept of phonon quasiparticles (QP), are central to the field of condensed matter. While the harmonic approximation can reprodu…
Unravelling the role of Sm 4f electrons in the magnetism of SmFeO
Danila Amoroso, Bertrand Dupe, Matthieu J. Verstraete
Magnetic rare-earth orthoferrites FeO host a variety of functional properties from multiferroicity and strong magnetostriction, to spin-reorientation transitions and ultrafa…
Spin-current driven Dzyaloshinskii-Moriya interaction in the multiferroic BiFeO3 from first-principles
Sebastian Meyer, Bin Xu, Matthieu Verstraete +2
The electrical control of magnons opens up new ways to transport and process information for logic devices. In magnetoelectrical multiferroics, the Dzyaloshinskii-Moriya (DM) inter…
The impact of valley profile on the mobility and Kerr rotation of transition metal dichalcogenides
Thibault Sohier, Pedro M. M. C. de Melo, Zeila Zanolli +1
The transport and optical properties of semiconducting transition metal dichalcogenides around room temperature are dictated by electron-phonon scattering mechanisms within a compl…
High-throughput analysis of Fröhlich-type polaron models
Pedro Miguel M. C. de Melo, Joao C. de Abreu, Bogdan Guster +4
The electronic structure of condensed matter can be significantly affected by the electron-phonon interaction, leading to important phenomena such as electrical resistance, superco…
Spectroscopic signatures of nonpolarons : the case of diamond
Joao C. de Abreu, Jean Paul Nery, Matteo Giantomassi +2
Polarons are quasi-particles made from electrons interacting with vibrations in crystal lattices. They derive their name from the strong electron-vibration polar interaction in ion…
The role of band matching in the proximity effect between a superconductor and a normal metal
Loic Mougel, Patrick M. Buhl, Qili Li +6
We combine density functional theory and scanning tunneling microscopy to study the proximity effects between a bulk Ru(0001) superconductor and an atomically thin overlayer of Co.…
Three-dimensional description of vibration-assisted electron knock-on damage
Alexandru Chirita, Alexander Markevich, Mukesh Tripathi +4
Elastic knock-on is the main electron irradiation damage mechanism in metals including graphene. Atomic vibrations influence its cross-section, but only the out-of-plane direction…
Phonon-assisted luminescence in defect centers from many-body perturbation theory
Francesco Libbi, Pedro Miguel Monteiro Campos de Melo, Zeila Zanolli +2
Phonon-assisted luminescence is a key property of defect centers in semiconductors, and can be measured to perform the readout of the information stored in a quantum bit, or to det…
Fröhlich polaron effective mass and localization length in cubic materials: degenerate and anisotropic electronic bands
Bogdan Guster, Pedro Melo, Bradley A. A. Martin +7
Polarons, that is, charge carriers correlated with lattice deformations, are ubiquitous quasiparticles in semiconductors, and play an important role in electrical conductivity. To…
Unraveling heat transport and dissipation in suspended MoSe crystals from bulk to monolayer
D. Saleta Reig, S. Varghese, R. Farris +14
Understanding thermal transport in layered transition metal dichalcogenide (TMD) crystals is crucial for a myriad of applications exploiting these materials. Despite significant ef…
Gate control of spin-layer-locking FETs and application to monolayer LuIO
Rong Zhang, Antimo Marrazzo, Matthieu Verstraete +2
A recent 2D spinFET concept proposes to switch electrostatically between two separate sublayers with strong and opposite intrinsic Rashba effects. This concept exploits the spin-la…
Spontaneous interlayer compression in commensurately stacked van der Waals heterostructures
Nicholas A. Pike, Antoine Dewandre, François Chaltin +4
Interest in layered two dimensional materials, particularly stacked heterostructures of transition metal dichalcogenides, has led to the need for a better understanding of the stru…
Remote free-carrier screening to boost the mobility of Fröhlich-limited 2D semiconductors
Thibault Sohier, Marco Gibertini, Matthieu Verstraete
Van der Waals heterostructures provide a versatile tool to not only protect or control, but also enhance the properties of a 2D material. We use ab initio calculations and semi-ana…
TB2J: a python package for computing magnetic interaction parameters
Xu He, Nicole Helbig, Matthieu J. Verstraete +1
We present TB2J, a Python package for the automatic computation of magnetic interactions, including exchange and Dzyaloshinskii-Moriya interactions, between atoms of magnetic cryst…
Phonon-limited electron mobility in Si, GaAs and GaP with exact treatment of dynamical quadrupoles
Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi +6
We describe a new approach to compute the electron-phonon self-energy and carrier mobilities in semiconductors. Our implementation does not require a localized basis set to interpo…
Electron-Phonon Beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids
Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi +6
We include the treatment of quadrupolar fields beyond the Fröhlich interaction in the first-principles electron-phonon vertex in semiconductors. Such quadrupolar fields induce long…
Magnetic instabilities in doped Fe full-Heusler thermoelectric compounds
Sébastien Lemal, Fabio Ricci, Daniel I. Bilc +2
Thermoelectricity is a promising avenue for harvesting energy but large-scale applications are still hampered by the lack of highly-efficient low-cost materials. Recently, Fe…
Spectroscopic properties of few-layer tin chalcogenides
Antoine Dewandre, Matthieu J. Verstraete, Nicole Grobert +1
Stable structures of layered SnS and SnSe and their associated electronic and vibrational spectra are predicted using first-principles DFT calculations. The calculations show that…
Lattice dynamics and phase stability of rhombohedral antimony under high pressure
Arianna Minelli, Sofia Michaela Souliou, Tra Nguyen-Thanh +6
The high pressure lattice dynamics of rhombohedral antimony have been studied by a combination of diffuse scattering and inelastic x-ray scattering. The evolution of the phonon beh…
Vibrational and dielectric properties of monolayer transition metal dichalcogenides
Nicholas A. Pike, Antoine Dewandre, Benoit Van Troeye +2
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibration…
Low energy phases of bilayer Bi predicted by structure search in two dimensions
Sobhit Singh, Zeila Zanolli, Maximilian Amsler +4
We employ an ab-initio structure search algorithm to explore the configurational space of Bi in quasi two dimensions. A confinement potential restricts the movement of atoms within…