PARPHOM: PARallel PHOnon calculator for Moiré systems
arXiv:2410.21075 · doi:10.1016/j.cpc.2025.109760
Abstract
The introduction of a twist between two layers of two-dimensional materials has opened up a new and exciting field of research known as twistronics. In these systems, the phonon dispersions show significant renormalization and enhanced electron-phonon interactions as a function of the twist angle. However, the large system size of the resulting moiré patterns in these systems makes phonon calculations computationally challenging. In this paper, we present PARPHOM, a powerful code package designed to address these challenges. PARPHOM enables the generation of force constants, computation of phononic band structures, and determination of density of states in twisted 2D material systems. Moreover, PARPHOM provides essential routines to investigate the finite temperature dynamics in these systems and analyze the chirality of the phonon bands. This paper serves as an introduction to PARPHOM, highlighting its capabilities and demonstrating its utility in unraveling the intricate phononic properties of twisted 2D materials.
arXiv comment10 pages, 7 figures
References in corpus (18)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Phonons and related properties of extended systems from density-functional perturbation theory
- Magic-angle graphene superlattices: a new platform for unconventional superconductivity
- Correlated Insulator Behaviour at Half-Filling in Magic Angle Graphene Superlattices
- Distribution of phonon lifetime in Brillouin zone
- Moiré Excitons in Van der Waals Heterostructures
- Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene
- Interlayer breathing and shear modes in few-trilayer MoS2 and WSe2
- Evidence of high-temperature exciton condensation in 2D atomic double layers
- Twistable electronics with dynamically rotatable heterostructures
- Twistronics: Manipulating the Electronic Properties of Two-dimensional Layered Structures through their Twist Angle
- Strange metal in magic-angle graphene with near Planckian dissipation
- The hiphive package for the extraction of high-order force constants by machine learning
- Valley contrasting chiral phonons in monolayer hexagonal lattices
- Helicity resolved Raman scattering of MoS2, MoSe2, WS2 and WSe2 atomic layers
- Phonon Quasi-Particles and Anharmonic Free Energy in Complex Systems
- Dihedral-angle-corrected registry-dependent interlayer potential for multilayer graphene structures
- Phonons in Twisted Transition Metal Dichalcogenide Bilayers ("Twistnonics"): Ultra-soft Phasons, and a transition from Superlubric to Pinned Phase