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Maxime Mignolet

Publications and source records attributed to Maxime Mignolet.

2 recordsLinked to original sources

Theory of phonon-magnon hybridization and angular momentum in CrI$_3$ and CrBr$_3$

In magnetic materials angular momentum can be mediated by different carriers, including electrons, magnons, and phonons. The magnons can interact with circularly polarized phonons which are close in energy, provided specific symmetry conditions are met. If the interaction is strong enough the phonons and magnons shift in frequency and start to mix to form hybrid magneto-elastic quasi-particles. In this paper, we develop a constrained Hamiltonian framework which incorporates hybrid stiffness matrices and Berry curvatures. We quantify the degree of hybridization between phonons and magnons (up to 8% in CrI$_3$ and 25% in CrBr$_3$) using a decomposition of the total energy, which is a generalization of the norm decomposition for atomic contributions to phonons used in the literature. We also explore how the total angular momentum is conserved but shared between the phononic and magnonic subsystems upon hybridization.

cond-mat.mtrl-sci

Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials

Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper presents the novel features and capabilities, both technical and scientific, which have been implemented over the past 5 years. This evolution occurred in the context of evolving hardware platforms, high-throughput calculation campaigns, and the growing use of machine learning to predict properties based on databases of first principles results. We present new methodologies for ground states with constrained charge, spin or temperature; for density functional perturbation theory extensions to flexoelectricity and polarons; and for excited states in many-body frameworks including GW, dynamical mean field theory, and coupled cluster. Technical advances have extended abinit high-performance execution to graphical processing units and intensive parallelism. Second principles methods build effective models on top of first principles results to scale up in length and time scales. Finally, workflows have been developed in different community frameworks to automate \abinit calculations and enable users to simulate hundreds or thousands of materials in controlled and reproducible conditions.

cond-mat.mtrl-sci